4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]benzamide

C27H35N7O3 — CID 25003203

IUPAC4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]benzamide
SMILESCOc1cc(C(=O)NC2[C@H]3CN(C)C[C@@H]23)ccc1Nc1ncc2c(n1)N(C1CCCC1)CCC(=O)N2C
InChIInChI=1S/C27H35N7O3/c1-32-14-18-19(15-32)24(18)30-26(36)16-8-9-20(22(12-16)37-3)29-27-28-13-21-25(31-27)34(17-6-4-5-7-17)11-10-23(35)33(21)2/h8-9,12-13,17-19,24H,4-7,10-11,14-15H2,1-3H3,(H,30,36)(H,28,29,31)/t18-,19+,24?
InChIKeyZUMRVCZPKXRZBO-QRQCMCJISA-N
MW505.62 g/mol
LogP2.63
Rot. Bonds6

About 4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]benzamide

4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]benzamide (PubChem CID 25003203) has the molecular formula C27H35N7O3 and a molecular weight of 505.62 g/mol. Its IUPAC name is 4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]benzamide.

Molecular Properties

Compound Name4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]benzamide
PubChem CID25003203
Molecular FormulaC27H35N7O3
Molecular Weight505.62 g/mol
Exact Mass505.28
IUPAC Name4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]benzamide
SMILESCOc1cc(C(=O)NC2[C@H]3CN(C)C[C@@H]23)ccc1Nc1ncc2c(n1)N(C1CCCC1)CCC(=O)N2C
InChIInChI=1S/C27H35N7O3/c1-32-14-18-19(15-32)24(18)30-26(36)16-8-9-20(22(12-16)37-3)29-27-28-13-21-25(31-27)34(17-6-4-5-7-17)11-10-23(35)33(21)2/h8-9,12-13,17-19,24H,4-7,10-11,14-15H2,1-3H3,(H,30,36)(H,28,29,31)/t18-,19+,24?
InChIKeyZUMRVCZPKXRZBO-QRQCMCJISA-N
XLogP2.63
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.62
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]benzamide with MolForge

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Launch Full Analysis

Related Compounds

4-[(9-cyclohexyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylazetidin-3-yl)benzamide
CID 68869005
N-[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzamide
CID 25002852
N-cyclohexyl-4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzamide
CID 25004621
4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzohydrazide
CID 163410586
4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(1-ethylpiperidin-4-yl)-3-methoxybenzamide
CID 42610856
4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)benzamide
CID 25003574
3-methoxy-4-[[5-methyl-9-(oxan-4-yl)-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 42610785
4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-propylbenzamide
CID 25004954
3-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-4-methoxy-N-methylbenzamide
CID 66940991
4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(2-morpholin-4-ylethyl)benzamide
CID 58154129
4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-fluoro-N-(1-methylpiperidin-4-yl)benzamide
CID 58154170
3-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-4-methoxy-N-(2-methoxyethyl)benzamide
CID 58154042

Frequently Asked Questions

What is the IUPAC name of 4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]benzamide?
The IUPAC name of 4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]benzamide (CID 25003203) is 4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]benzamide.
What is the SMILES notation for 4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]benzamide?
The canonical SMILES for 4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]benzamide is COc1cc(C(=O)NC2[C@H]3CN(C)C[C@@H]23)ccc1Nc1ncc2c(n1)N(C1CCCC1)CCC(=O)N2C.
What is the InChIKey of 4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]benzamide?
The InChIKey is ZUMRVCZPKXRZBO-QRQCMCJISA-N. The full InChI is InChI=1S/C27H35N7O3/c1-32-14-18-19(15-32)24(18)30-26(36)16-8-9-20(22(12-16)37-3)29-27-28-13-21-25(31-27)34(17-6-4-5-7-17)11-10-23(35)33(21)2/h8-9,12-13,17-19,24H,4-7,10-11,14-15H2,1-3H3,(H,30,36)(H,28,29,31)/t18-,19+,24?.
What are the key properties of 4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]benzamide?
4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]benzamide has a molecular weight of 505.62 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-[(1S,5R)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]benzamide is sourced from PubChem (CID 25003203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).