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

C25H26F2N6O3 — CID 44549067

IUPAC4-[[7,7-difluoro-5-methyl-6-oxo-9-(3-phenylpropyl)-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxybenzamide
SMILESCOc1cc(C(N)=O)ccc1Nc1ncc2c(n1)N(CCCc1ccccc1)CC(F)(F)C(=O)N2C
InChIInChI=1S/C25H26F2N6O3/c1-32-19-14-29-24(30-18-11-10-17(21(28)34)13-20(18)36-2)31-22(19)33(15-25(26,27)23(32)35)12-6-9-16-7-4-3-5-8-16/h3-5,7-8,10-11,13-14H,6,9,12,15H2,1-2H3,(H2,28,34)(H,29,30,31)
InChIKeyUXZZINQYOKUPEO-UHFFFAOYSA-N
MW496.52 g/mol
LogP3.38
Rot. Bonds8

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

4-[[7,7-difluoro-5-methyl-6-oxo-9-(3-phenylpropyl)-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxybenzamide (PubChem CID 44549067) has the molecular formula C25H26F2N6O3 and a molecular weight of 496.52 g/mol. Its IUPAC name is 4-[[7,7-difluoro-5-methyl-6-oxo-9-(3-phenylpropyl)-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxybenzamide.

Molecular Properties

Compound Name4-[[7,7-difluoro-5-methyl-6-oxo-9-(3-phenylpropyl)-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxybenzamide
PubChem CID44549067
Molecular FormulaC25H26F2N6O3
Molecular Weight496.52 g/mol
Exact Mass496.20
IUPAC Name4-[[7,7-difluoro-5-methyl-6-oxo-9-(3-phenylpropyl)-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxybenzamide
SMILESCOc1cc(C(N)=O)ccc1Nc1ncc2c(n1)N(CCCc1ccccc1)CC(F)(F)C(=O)N2C
InChIInChI=1S/C25H26F2N6O3/c1-32-19-14-29-24(30-18-11-10-17(21(28)34)13-20(18)36-2)31-22(19)33(15-25(26,27)23(32)35)12-6-9-16-7-4-3-5-8-16/h3-5,7-8,10-11,13-14H,6,9,12,15H2,1-2H3,(H2,28,34)(H,29,30,31)
InChIKeyUXZZINQYOKUPEO-UHFFFAOYSA-N
XLogP3.38
TPSA113.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.52
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

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-[[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
4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzamide;cyclopropylbenzene
CID 143527323
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
4-[[7,7-difluoro-5-methyl-6-oxo-9-(2-phenylcyclopropyl)-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-[3-(dimethylamino)propyl]-3-methoxybenzamide
CID 67076185
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
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]methyl]azetidine-1-carboxylic acid
CID 67354884
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
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
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]-N-[(1S,2S)-2-hydroxycyclohexyl]-3-methoxybenzamide
CID 67117779
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

Frequently Asked Questions

What is the IUPAC name of 4-[[7,7-difluoro-5-methyl-6-oxo-9-(3-phenylpropyl)-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxybenzamide?
The IUPAC name of 4-[[7,7-difluoro-5-methyl-6-oxo-9-(3-phenylpropyl)-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxybenzamide (CID 44549067) is 4-[[7,7-difluoro-5-methyl-6-oxo-9-(3-phenylpropyl)-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxybenzamide.
What is the SMILES notation for 4-[[7,7-difluoro-5-methyl-6-oxo-9-(3-phenylpropyl)-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxybenzamide?
The canonical SMILES for 4-[[7,7-difluoro-5-methyl-6-oxo-9-(3-phenylpropyl)-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxybenzamide is COc1cc(C(N)=O)ccc1Nc1ncc2c(n1)N(CCCc1ccccc1)CC(F)(F)C(=O)N2C.
What is the InChIKey of 4-[[7,7-difluoro-5-methyl-6-oxo-9-(3-phenylpropyl)-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxybenzamide?
The InChIKey is UXZZINQYOKUPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N6O3/c1-32-19-14-29-24(30-18-11-10-17(21(28)34)13-20(18)36-2)31-22(19)33(15-25(26,27)23(32)35)12-6-9-16-7-4-3-5-8-16/h3-5,7-8,10-11,13-14H,6,9,12,15H2,1-2H3,(H2,28,34)(H,29,30,31).
What are the key properties of 4-[[7,7-difluoro-5-methyl-6-oxo-9-(3-phenylpropyl)-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxybenzamide?
4-[[7,7-difluoro-5-methyl-6-oxo-9-(3-phenylpropyl)-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxybenzamide has a molecular weight of 496.52 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7,7-difluoro-5-methyl-6-oxo-9-(3-phenylpropyl)-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxybenzamide is sourced from PubChem (CID 44549067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).