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- ChemComp-3RE: 2-amino-8-(trans-4-methoxycyclohexyl)-4-methyl-6-(1H-pyrazol-3-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3RE
NameName: 2-amino-8-(trans-4-methoxycyclohexyl)-4-methyl-6-(1H-pyrazol-3-yl)pyrido[2,3-d]pyrimidin-7(8H)-one

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Chemical information

Composition
Formula: C18H22N6O2 / Number of atoms: 48 / Formula weight: 354.406 / Formal charge: 0
Others

3pre

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3RE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3PRE
History
Create componentDec 7, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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 12.01O=C2N(c1nc(nc(c1C=C2c3nncc3)C)N)C4CCC(OC)CC4
CACTVS 3.370CO[CH]1CC[CH](CC1)N2C(=O)C(=Cc3c(C)nc(N)nc23)c4cc[nH]n4
OpenEye OEToolkits 1.7.0Cc1c2c(nc(n1)N)N(C(=O)C(=C2)c3cc[nH]n3)C4CCC(CC4)OC

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SMILES CANONICAL

CACTVS 3.370CO[C@@H]1CC[C@H](CC1)N2C(=O)C(=Cc3c(C)nc(N)nc23)c4cc[nH]n4
OpenEye OEToolkits 1.7.0Cc1c2c(nc(n1)N)N(C(=O)C(=C2)c3cc[nH]n3)C4CCC(CC4)OC

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InChI

InChI 1.03InChI=1S/C18H22N6O2/c1-10-13-9-14(15-7-8-20-23-15)17(25)24(16(13)22-18(19)21-10)11-3-5-12(26-2)6-4-11/h7-9,11-12H,3-6H2,1-2H3,(H,20,23)(H2,19,21,22)/t11-,12-

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InChIKey

InChI 1.03UDXSDTPXGCELRI-HAQNSBGRSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-amino-8-(trans-4-methoxycyclohexyl)-4-methyl-6-(1H-pyrazol-3-yl)pyrido[2,3-d]pyrimidin-7(8H)-one
OpenEye OEToolkits 1.7.02-azanyl-8-(4-methoxycyclohexyl)-4-methyl-6-(1H-pyrazol-3-yl)pyrido[2,3-d]pyrimidin-7-one

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PDB entries

Showing all 1 items

PDB-3pre:
Quinazolines with intra-molecular hydrogen bonding scaffold (iMHBS) as PI3K/mTOR dual inhibitors.

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