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- ChemComp-3NU: 4-[3-(1-methylethyl)-1H-pyrazol-4-yl]-N-(1-methylpiperidin-4-yl)p... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3NU
NameName: 4-[3-(1-methylethyl)-1H-pyrazol-4-yl]-N-(1-methylpiperidin-4-yl)pyrimidin-2-amine
Synonyms: 4-(3-isopropyl-1H-pyrazol-4-yl)-N-(1-methylpiperidin-4-yl)pyrimidin-2-amine

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Chemical information

Composition
Formula: C16H24N6 / Number of atoms: 46 / Formula weight: 300.402 / Formal charge: 0
Others

3nup

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3NU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3NUP
History
Create componentJul 9, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 12.01n2c(c1cnnc1C(C)C)ccnc2NC3CCN(C)CC3
CACTVS 3.370CC(C)c1n[nH]cc1c2ccnc(NC3CCN(C)CC3)n2
OpenEye OEToolkits 1.7.0CC(C)c1c(c[nH]n1)c2ccnc(n2)NC3CCN(CC3)C

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SMILES CANONICAL

CACTVS 3.370CC(C)c1n[nH]cc1c2ccnc(NC3CCN(C)CC3)n2
OpenEye OEToolkits 1.7.0CC(C)c1c(c[nH]n1)c2ccnc(n2)NC3CCN(CC3)C

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InChI

InChI 1.03InChI=1S/C16H24N6/c1-11(2)15-13(10-18-21-15)14-4-7-17-16(20-14)19-12-5-8-22(3)9-6-12/h4,7,10-12H,5-6,8-9H2,1-3H3,(H,18,21)(H,17,19,20)

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InChIKey

InChI 1.03YVKZWLZGQQCODL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(1-methylpiperidin-4-yl)-4-[3-(propan-2-yl)-1H-pyrazol-4-yl]pyrimidin-2-amine
OpenEye OEToolkits 1.7.0N-(1-methylpiperidin-4-yl)-4-(3-propan-2-yl-1H-pyrazol-4-yl)pyrimidin-2-amine

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PDB entries

Showing all 1 items

PDB-3nup:
CDK6 (monomeric) in complex with inhibitor

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