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- ChemComp-P40: N-cyclopropyl-4-methyl-3-{2-[(2-morpholin-4-ylethyl)amino]quinazo... -

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Basic information

EntryDatabase: PDB chemical components / ID: P40
NameName: N-cyclopropyl-4-methyl-3-{2-[(2-morpholin-4-ylethyl)amino]quinazolin-6-yl}benzamide
Synonyms: N-cyclopropyl-4-methyl-3-(2-((2-(4-morpholinyl)ethyl)amino)-6-quinazolinyl)benzamide

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Chemical information

Composition
Formula: C25H29N5O2 / Number of atoms: 61 / Formula weight: 431.53 / Formal charge: 0
Others

3dt1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: P40 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3DT1
History
Create componentJul 16, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=C(NC1CC1)c2cc(c(cc2)C)c4ccc3nc(ncc3c4)NCCN5CCOCC5
CACTVS 3.341Cc1ccc(cc1c2ccc3nc(NCCN4CCOCC4)ncc3c2)C(=O)NC5CC5
OpenEye OEToolkits 1.5.0Cc1ccc(cc1c2ccc3c(c2)cnc(n3)NCCN4CCOCC4)C(=O)NC5CC5

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SMILES CANONICAL

CACTVS 3.341Cc1ccc(cc1c2ccc3nc(NCCN4CCOCC4)ncc3c2)C(=O)NC5CC5
OpenEye OEToolkits 1.5.0Cc1ccc(cc1c2ccc3c(c2)cnc(n3)NCCN4CCOCC4)C(=O)NC5CC5

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InChI

InChI 1.03InChI=1S/C25H29N5O2/c1-17-2-3-19(24(31)28-21-5-6-21)15-22(17)18-4-7-23-20(14-18)16-27-25(29-23)26-8-9-30-10-12-32-13-11-30/h2-4,7,14-16,21H,5-6,8-13H2,1H3,(H,28,31)(H,26,27,29)

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InChIKey

InChI 1.03MNEXDVSJIUQQRH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-cyclopropyl-4-methyl-3-{2-[(2-morpholin-4-ylethyl)amino]quinazolin-6-yl}benzamide
OpenEye OEToolkits 1.5.0N-cyclopropyl-4-methyl-3-[2-(2-morpholin-4-ylethylamino)quinazolin-6-yl]benzamide

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PDB entries

Showing all 1 items

PDB-3dt1:
P38 Complexed with a quinazoline inhibitor

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