4-[(7,7-difluoro-5-methyl-6-oxo-9-phenyl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(1-ethylazetidin-3-yl)-3-methoxybenzamide

C27H29F2N7O3 — CID 67117776

IUPAC4-[(7,7-difluoro-5-methyl-6-oxo-9-phenyl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(1-ethylazetidin-3-yl)-3-methoxybenzamide
SMILESCCN1CC(NC(=O)c2ccc(Nc3ncc4c(n3)N(c3ccccc3)CC(F)(F)C(=O)N4C)c(OC)c2)C1
InChIInChI=1S/C27H29F2N7O3/c1-4-35-14-18(15-35)31-24(37)17-10-11-20(22(12-17)39-3)32-26-30-13-21-23(33-26)36(19-8-6-5-7-9-19)16-27(28,29)25(38)34(21)2/h5-13,18H,4,14-16H2,1-3H3,(H,31,37)(H,30,32,33)
InChIKeyYAMYAODTFNNLRJ-UHFFFAOYSA-N
MW537.57 g/mol
LogP3.41
Rot. Bonds7

About 4-[(7,7-difluoro-5-methyl-6-oxo-9-phenyl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(1-ethylazetidin-3-yl)-3-methoxybenzamide

4-[(7,7-difluoro-5-methyl-6-oxo-9-phenyl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(1-ethylazetidin-3-yl)-3-methoxybenzamide (PubChem CID 67117776) has the molecular formula C27H29F2N7O3 and a molecular weight of 537.57 g/mol. Its IUPAC name is 4-[(7,7-difluoro-5-methyl-6-oxo-9-phenyl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(1-ethylazetidin-3-yl)-3-methoxybenzamide.

Molecular Properties

Compound Name4-[(7,7-difluoro-5-methyl-6-oxo-9-phenyl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(1-ethylazetidin-3-yl)-3-methoxybenzamide
PubChem CID67117776
Molecular FormulaC27H29F2N7O3
Molecular Weight537.57 g/mol
Exact Mass537.23
IUPAC Name4-[(7,7-difluoro-5-methyl-6-oxo-9-phenyl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(1-ethylazetidin-3-yl)-3-methoxybenzamide
SMILESCCN1CC(NC(=O)c2ccc(Nc3ncc4c(n3)N(c3ccccc3)CC(F)(F)C(=O)N4C)c(OC)c2)C1
InChIInChI=1S/C27H29F2N7O3/c1-4-35-14-18(15-35)31-24(37)17-10-11-20(22(12-17)39-3)32-26-30-13-21-23(33-26)36(19-8-6-5-7-9-19)16-27(28,29)25(38)34(21)2/h5-13,18H,4,14-16H2,1-3H3,(H,31,37)(H,30,32,33)
InChIKeyYAMYAODTFNNLRJ-UHFFFAOYSA-N
XLogP3.41
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.57
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[(7,7-difluoro-5-methyl-6-oxo-9-phenyl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(1-ethylazetidin-3-yl)-3-methoxybenzamide with MolForge

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Related Compounds

4-[[(7S)-7-ethyl-5,7-dimethyl-6-oxo-9-phenyl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-(4-hydroxycyclohexyl)-3-methoxybenzamide
CID 68992946
4-[[7,7-difluoro-5-methyl-6-oxo-9-(2-phenylethyl)-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 58015035
4-[[9-(cyclobutadienyl)-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-(oxan-4-yl)benzamide
CID 67076416
4-[(9-cyclopentyl-7-ethyl-7-fluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylazetidin-3-yl)benzamide
CID 25252912
CID 174041610
CID 174041610
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-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
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
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-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(4-ethylpiperazin-1-yl)-3-methoxybenzamide
CID 25254941
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
4-[[7,7-difluoro-5-methyl-6-oxo-9-[(2S)-2-phenylcyclobutyl]-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxybenzoic acid
CID 143913181

Frequently Asked Questions

What is the IUPAC name of 4-[(7,7-difluoro-5-methyl-6-oxo-9-phenyl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(1-ethylazetidin-3-yl)-3-methoxybenzamide?
The IUPAC name of 4-[(7,7-difluoro-5-methyl-6-oxo-9-phenyl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(1-ethylazetidin-3-yl)-3-methoxybenzamide (CID 67117776) is 4-[(7,7-difluoro-5-methyl-6-oxo-9-phenyl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(1-ethylazetidin-3-yl)-3-methoxybenzamide.
What is the SMILES notation for 4-[(7,7-difluoro-5-methyl-6-oxo-9-phenyl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(1-ethylazetidin-3-yl)-3-methoxybenzamide?
The canonical SMILES for 4-[(7,7-difluoro-5-methyl-6-oxo-9-phenyl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(1-ethylazetidin-3-yl)-3-methoxybenzamide is CCN1CC(NC(=O)c2ccc(Nc3ncc4c(n3)N(c3ccccc3)CC(F)(F)C(=O)N4C)c(OC)c2)C1.
What is the InChIKey of 4-[(7,7-difluoro-5-methyl-6-oxo-9-phenyl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(1-ethylazetidin-3-yl)-3-methoxybenzamide?
The InChIKey is YAMYAODTFNNLRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N7O3/c1-4-35-14-18(15-35)31-24(37)17-10-11-20(22(12-17)39-3)32-26-30-13-21-23(33-26)36(19-8-6-5-7-9-19)16-27(28,29)25(38)34(21)2/h5-13,18H,4,14-16H2,1-3H3,(H,31,37)(H,30,32,33).
What are the key properties of 4-[(7,7-difluoro-5-methyl-6-oxo-9-phenyl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(1-ethylazetidin-3-yl)-3-methoxybenzamide?
4-[(7,7-difluoro-5-methyl-6-oxo-9-phenyl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(1-ethylazetidin-3-yl)-3-methoxybenzamide has a molecular weight of 537.57 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7,7-difluoro-5-methyl-6-oxo-9-phenyl-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(1-ethylazetidin-3-yl)-3-methoxybenzamide is sourced from PubChem (CID 67117776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).