[4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxyphenyl]-morpholin-4-ylmethanone

C25H32F2N6O3 — CID 69088474

IUPAC[4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxyphenyl]-morpholin-4-ylmethanone
SMILESCOc1cc(C(=O)N2CCOCC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)CN2C
InChIInChI=1S/C25H32F2N6O3/c1-31-15-25(26,27)16-33(18-5-3-4-6-18)22-20(31)14-28-24(30-22)29-19-8-7-17(13-21(19)35-2)23(34)32-9-11-36-12-10-32/h7-8,13-14,18H,3-6,9-12,15-16H2,1-2H3,(H,28,29,30)
InChIKeyJWOODWRHQNUHTI-UHFFFAOYSA-N
MW502.57 g/mol
LogP3.54
Rot. Bonds5

About [4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxyphenyl]-morpholin-4-ylmethanone

[4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxyphenyl]-morpholin-4-ylmethanone (PubChem CID 69088474) has the molecular formula C25H32F2N6O3 and a molecular weight of 502.57 g/mol. Its IUPAC name is [4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxyphenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxyphenyl]-morpholin-4-ylmethanone
PubChem CID69088474
Molecular FormulaC25H32F2N6O3
Molecular Weight502.57 g/mol
Exact Mass502.25
IUPAC Name[4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxyphenyl]-morpholin-4-ylmethanone
SMILESCOc1cc(C(=O)N2CCOCC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)CN2C
InChIInChI=1S/C25H32F2N6O3/c1-31-15-25(26,27)16-33(18-5-3-4-6-18)22-20(31)14-28-24(30-22)29-19-8-7-17(13-21(19)35-2)23(34)32-9-11-36-12-10-32/h7-8,13-14,18H,3-6,9-12,15-16H2,1-2H3,(H,28,29,30)
InChIKeyJWOODWRHQNUHTI-UHFFFAOYSA-N
XLogP3.54
TPSA83.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.57
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxyphenyl]-morpholin-4-ylmethanone with MolForge

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Launch Full Analysis

Related Compounds

2-[4-(4-aminopiperidine-1-carbonyl)-2-methoxyanilino]-9-cyclobutyl-7,7-difluoro-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one
CID 44547051
4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(2-morpholin-4-ylethyl)benzamide
CID 58015153
4-[(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-pyrrolidin-1-ylbenzamide
CID 25254618
4-[[(7S)-9-cyclohexyl-7-ethenyl-7-fluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxybenzoic acid
CID 67117857
[4-[(4-amino-5-bromopyrimidin-2-yl)amino]-3-methoxyphenyl]-morpholin-4-ylmethanone
CID 121258187
4-[(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 25253837
[4-[(5-cyclopropyl-4-methoxypyrimidin-2-yl)amino]-3-methoxyphenyl]-morpholin-4-ylmethanone
CID 58539186
4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(1-cyclopropylpiperidin-4-yl)-3-methoxybenzamide
CID 44548616
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-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(2-hydroxycyclohexyl)-3-methoxybenzamide
CID 76674557
CID 174041610
CID 174041610
3-methoxy-N-methyl-4-[[5,7,7-trimethyl-9-(oxan-4-yl)-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]benzamide
CID 25126350

Frequently Asked Questions

What is the IUPAC name of [4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxyphenyl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxyphenyl]-morpholin-4-ylmethanone (CID 69088474) is [4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxyphenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxyphenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxyphenyl]-morpholin-4-ylmethanone is COc1cc(C(=O)N2CCOCC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)CN2C.
What is the InChIKey of [4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxyphenyl]-morpholin-4-ylmethanone?
The InChIKey is JWOODWRHQNUHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F2N6O3/c1-31-15-25(26,27)16-33(18-5-3-4-6-18)22-20(31)14-28-24(30-22)29-19-8-7-17(13-21(19)35-2)23(34)32-9-11-36-12-10-32/h7-8,13-14,18H,3-6,9-12,15-16H2,1-2H3,(H,28,29,30).
What are the key properties of [4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxyphenyl]-morpholin-4-ylmethanone?
[4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxyphenyl]-morpholin-4-ylmethanone has a molecular weight of 502.57 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxyphenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 69088474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).