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

C26H33N7O3 — CID 25002852

IUPACN-[(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
SMILESCOc1cc(C(=O)NC2[C@H]3CNC[C@@H]23)ccc1Nc1ncc2c(n1)N(C1CCCC1)CCC(=O)N2C
InChIInChI=1S/C26H33N7O3/c1-32-20-14-28-26(31-24(20)33(10-9-22(32)34)16-5-3-4-6-16)29-19-8-7-15(11-21(19)36-2)25(35)30-23-17-12-27-13-18(17)23/h7-8,11,14,16-18,23,27H,3-6,9-10,12-13H2,1-2H3,(H,30,35)(H,28,29,31)/t17-,18+,23?
InChIKeyVNZQHZXYKSWQRC-NHJWOMDBSA-N
MW491.60 g/mol
LogP2.29
Rot. Bonds6

About 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

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 (PubChem CID 25002852) has the molecular formula C26H33N7O3 and a molecular weight of 491.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID25002852
Molecular FormulaC26H33N7O3
Molecular Weight491.60 g/mol
Exact Mass491.26
IUPAC NameN-[(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
SMILESCOc1cc(C(=O)NC2[C@H]3CNC[C@@H]23)ccc1Nc1ncc2c(n1)N(C1CCCC1)CCC(=O)N2C
InChIInChI=1S/C26H33N7O3/c1-32-20-14-28-26(31-24(20)33(10-9-22(32)34)16-5-3-4-6-16)29-19-8-7-15(11-21(19)36-2)25(35)30-23-17-12-27-13-18(17)23/h7-8,11,14,16-18,23,27H,3-6,9-10,12-13H2,1-2H3,(H,30,35)(H,28,29,31)/t17-,18+,23?
InChIKeyVNZQHZXYKSWQRC-NHJWOMDBSA-N
XLogP2.29
TPSA111.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.60
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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-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
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
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
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
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
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
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
3-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(3-hydroxypropyl)-4-methoxybenzamide
CID 58153933

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(C(=O)NC2[C@H]3CNC[C@@H]23)ccc1Nc1ncc2c(n1)N(C1CCCC1)CCC(=O)N2C.
What is the InChIKey of 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?
The InChIKey is VNZQHZXYKSWQRC-NHJWOMDBSA-N. The full InChI is InChI=1S/C26H33N7O3/c1-32-20-14-28-26(31-24(20)33(10-9-22(32)34)16-5-3-4-6-16)29-19-8-7-15(11-21(19)36-2)25(35)30-23-17-12-27-13-18(17)23/h7-8,11,14,16-18,23,27H,3-6,9-10,12-13H2,1-2H3,(H,30,35)(H,28,29,31)/t17-,18+,23?.
What are the key properties of 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?
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 has a molecular weight of 491.60 g/mol, XLogP of 2.29, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 25002852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).