4-[(9-cyclohexyl-7-fluoro-5,7-dimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzoic acid;9-cyclohexyl-7-fluoro-2-[4-[hydroxy-[(1-methylpiperidin-4-yl)amino]methyl]-2-methoxyanilino]-5,7-dimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one

C52H70F2N12O7 — CID 160998162

IUPAC4-[(9-cyclohexyl-7-fluoro-5,7-dimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzoic acid;9-cyclohexyl-7-fluoro-2-[4-[hydroxy-[(1-methylpiperidin-4-yl)amino]methyl]-2-methoxyanilino]-5,7-dimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one
SMILESCOc1cc(C(=O)O)ccc1Nc1ncc2c(n1)N(C1CCCCC1)CC(C)(F)C(=O)N2C.COc1cc(C(O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCCC1)CC(C)(F)C(=O)N2C
InChIInChI=1S/C29H42FN7O3.C23H28FN5O4/c1-29(30)18-37(21-8-6-5-7-9-21)25-23(36(3)27(29)39)17-31-28(34-25)33-22-11-10-19(16-24(22)40-4)26(38)32-20-12-14-35(2)15-13-20;1-23(24)13-29(15-7-5-4-6-8-15)19-17(28(2)21(23)32)12-25-22(27-19)26-16-10-9-14(20(30)31)11-18(16)33-3/h10-11,16-17,20-21,26,32,38H,5-9,12-15,18H2,1-4H3,(H,31,33,34);9-12,15H,4-8,13H2,1-3H3,(H,30,31)(H,25,26,27)
InChIKeyTVNDACBXPZPQDB-UHFFFAOYSA-N
MW1013.20 g/mol
LogP7.52
Rot. Bonds12

About 4-[(9-cyclohexyl-7-fluoro-5,7-dimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzoic acid;9-cyclohexyl-7-fluoro-2-[4-[hydroxy-[(1-methylpiperidin-4-yl)amino]methyl]-2-methoxyanilino]-5,7-dimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one

4-[(9-cyclohexyl-7-fluoro-5,7-dimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzoic acid;9-cyclohexyl-7-fluoro-2-[4-[hydroxy-[(1-methylpiperidin-4-yl)amino]methyl]-2-methoxyanilino]-5,7-dimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one (PubChem CID 160998162) has the molecular formula C52H70F2N12O7 and a molecular weight of 1013.20 g/mol. Its IUPAC name is 4-[(9-cyclohexyl-7-fluoro-5,7-dimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzoic acid;9-cyclohexyl-7-fluoro-2-[4-[hydroxy-[(1-methylpiperidin-4-yl)amino]methyl]-2-methoxyanilino]-5,7-dimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one.

Molecular Properties

Compound Name4-[(9-cyclohexyl-7-fluoro-5,7-dimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzoic acid;9-cyclohexyl-7-fluoro-2-[4-[hydroxy-[(1-methylpiperidin-4-yl)amino]methyl]-2-methoxyanilino]-5,7-dimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one
PubChem CID160998162
Molecular FormulaC52H70F2N12O7
Molecular Weight1013.20 g/mol
Exact Mass1012.55
IUPAC Name4-[(9-cyclohexyl-7-fluoro-5,7-dimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzoic acid;9-cyclohexyl-7-fluoro-2-[4-[hydroxy-[(1-methylpiperidin-4-yl)amino]methyl]-2-methoxyanilino]-5,7-dimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one
SMILESCOc1cc(C(=O)O)ccc1Nc1ncc2c(n1)N(C1CCCCC1)CC(C)(F)C(=O)N2C.COc1cc(C(O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCCC1)CC(C)(F)C(=O)N2C
InChIInChI=1S/C29H42FN7O3.C23H28FN5O4/c1-29(30)18-37(21-8-6-5-7-9-21)25-23(36(3)27(29)39)17-31-28(34-25)33-22-11-10-19(16-24(22)40-4)26(38)32-20-12-14-35(2)15-13-20;1-23(24)13-29(15-7-5-4-6-8-15)19-17(28(2)21(23)32)12-25-22(27-19)26-16-10-9-14(20(30)31)11-18(16)33-3/h10-11,16-17,20-21,26,32,38H,5-9,12-15,18H2,1-4H3,(H,31,33,34);9-12,15H,4-8,13H2,1-3H3,(H,30,31)(H,25,26,27)
InChIKeyTVNDACBXPZPQDB-UHFFFAOYSA-N
XLogP7.52
TPSA213.98 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001013.20
LogP ≤ 57.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-[(9-cyclohexyl-7-fluoro-5,7-dimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzoic acid;9-cyclohexyl-7-fluoro-2-[4-[hydroxy-[(1-methylpiperidin-4-yl)amino]methyl]-2-methoxyanilino]-5,7-dimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one with MolForge

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Launch Full Analysis

Related Compounds

9-cyclopentyl-2-[4-[[(3,3-difluorocyclobutyl)amino]-hydroxymethyl]-2-methoxyanilino]-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one
CID 143527368
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-[[(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-[(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
9-cyclopentyl-7,7-difluoro-2-[4-[hydroxy-[(1-methylpiperidin-4-yl)amino]methyl]anilino]-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one
CID 162600338
N-(azetidin-3-yl)-4-[(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzamide
CID 25254000
4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(1-methylpiperidin-4-yl)-3-(trifluoromethoxy)benzamide
CID 25253527
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
CID 174041610
CID 174041610
4-[(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[(1S,2S)-2-hydroxycyclohexyl]-3-methoxybenzamide
CID 67117779
4-[[7,7-difluoro-5-methyl-9-[(3R)-3-methylcyclopentyl]-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 25255105
tert-butyl 3-[[4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzoyl]amino]azetidine-1-carboxylate
CID 58014986

Frequently Asked Questions

What is the IUPAC name of 4-[(9-cyclohexyl-7-fluoro-5,7-dimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzoic acid;9-cyclohexyl-7-fluoro-2-[4-[hydroxy-[(1-methylpiperidin-4-yl)amino]methyl]-2-methoxyanilino]-5,7-dimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one?
The IUPAC name of 4-[(9-cyclohexyl-7-fluoro-5,7-dimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzoic acid;9-cyclohexyl-7-fluoro-2-[4-[hydroxy-[(1-methylpiperidin-4-yl)amino]methyl]-2-methoxyanilino]-5,7-dimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one (CID 160998162) is 4-[(9-cyclohexyl-7-fluoro-5,7-dimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzoic acid;9-cyclohexyl-7-fluoro-2-[4-[hydroxy-[(1-methylpiperidin-4-yl)amino]methyl]-2-methoxyanilino]-5,7-dimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one.
What is the SMILES notation for 4-[(9-cyclohexyl-7-fluoro-5,7-dimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzoic acid;9-cyclohexyl-7-fluoro-2-[4-[hydroxy-[(1-methylpiperidin-4-yl)amino]methyl]-2-methoxyanilino]-5,7-dimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one?
The canonical SMILES for 4-[(9-cyclohexyl-7-fluoro-5,7-dimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzoic acid;9-cyclohexyl-7-fluoro-2-[4-[hydroxy-[(1-methylpiperidin-4-yl)amino]methyl]-2-methoxyanilino]-5,7-dimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one is COc1cc(C(=O)O)ccc1Nc1ncc2c(n1)N(C1CCCCC1)CC(C)(F)C(=O)N2C.COc1cc(C(O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCCC1)CC(C)(F)C(=O)N2C.
What is the InChIKey of 4-[(9-cyclohexyl-7-fluoro-5,7-dimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzoic acid;9-cyclohexyl-7-fluoro-2-[4-[hydroxy-[(1-methylpiperidin-4-yl)amino]methyl]-2-methoxyanilino]-5,7-dimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one?
The InChIKey is TVNDACBXPZPQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42FN7O3.C23H28FN5O4/c1-29(30)18-37(21-8-6-5-7-9-21)25-23(36(3)27(29)39)17-31-28(34-25)33-22-11-10-19(16-24(22)40-4)26(38)32-20-12-14-35(2)15-13-20;1-23(24)13-29(15-7-5-4-6-8-15)19-17(28(2)21(23)32)12-25-22(27-19)26-16-10-9-14(20(30)31)11-18(16)33-3/h10-11,16-17,20-21,26,32,38H,5-9,12-15,18H2,1-4H3,(H,31,33,34);9-12,15H,4-8,13H2,1-3H3,(H,30,31)(H,25,26,27).
What are the key properties of 4-[(9-cyclohexyl-7-fluoro-5,7-dimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzoic acid;9-cyclohexyl-7-fluoro-2-[4-[hydroxy-[(1-methylpiperidin-4-yl)amino]methyl]-2-methoxyanilino]-5,7-dimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one?
4-[(9-cyclohexyl-7-fluoro-5,7-dimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzoic acid;9-cyclohexyl-7-fluoro-2-[4-[hydroxy-[(1-methylpiperidin-4-yl)amino]methyl]-2-methoxyanilino]-5,7-dimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one has a molecular weight of 1013.20 g/mol, XLogP of 7.52, 12 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(9-cyclohexyl-7-fluoro-5,7-dimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzoic acid;9-cyclohexyl-7-fluoro-2-[4-[hydroxy-[(1-methylpiperidin-4-yl)amino]methyl]-2-methoxyanilino]-5,7-dimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one is sourced from PubChem (CID 160998162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).