9-cyclopentyl-7,7-difluoro-2-[(4-methoxyphenyl)methylamino]-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one

C21H25F2N5O2 — CID 167462806

IUPAC9-cyclopentyl-7,7-difluoro-2-[(4-methoxyphenyl)methylamino]-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one
SMILESCOc1ccc(CNc2ncc3c(n2)N(C2CCCC2)CC(F)(F)C(=O)N3C)cc1
InChIInChI=1S/C21H25F2N5O2/c1-27-17-12-25-20(24-11-14-7-9-16(30-2)10-8-14)26-18(17)28(15-5-3-4-6-15)13-21(22,23)19(27)29/h7-10,12,15H,3-6,11,13H2,1-2H3,(H,24,25,26)
InChIKeyPOIGUWVSZYQDIG-UHFFFAOYSA-N
MW417.46 g/mol
LogP3.46
Rot. Bonds5

About 9-cyclopentyl-7,7-difluoro-2-[(4-methoxyphenyl)methylamino]-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one

9-cyclopentyl-7,7-difluoro-2-[(4-methoxyphenyl)methylamino]-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one (PubChem CID 167462806) has the molecular formula C21H25F2N5O2 and a molecular weight of 417.46 g/mol. Its IUPAC name is 9-cyclopentyl-7,7-difluoro-2-[(4-methoxyphenyl)methylamino]-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one.

Molecular Properties

Compound Name9-cyclopentyl-7,7-difluoro-2-[(4-methoxyphenyl)methylamino]-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one
PubChem CID167462806
Molecular FormulaC21H25F2N5O2
Molecular Weight417.46 g/mol
Exact Mass417.20
IUPAC Name9-cyclopentyl-7,7-difluoro-2-[(4-methoxyphenyl)methylamino]-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one
SMILESCOc1ccc(CNc2ncc3c(n2)N(C2CCCC2)CC(F)(F)C(=O)N3C)cc1
InChIInChI=1S/C21H25F2N5O2/c1-27-17-12-25-20(24-11-14-7-9-16(30-2)10-8-14)26-18(17)28(15-5-3-4-6-15)13-21(22,23)19(27)29/h7-10,12,15H,3-6,11,13H2,1-2H3,(H,24,25,26)
InChIKeyPOIGUWVSZYQDIG-UHFFFAOYSA-N
XLogP3.46
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

9-cyclopentyl-7,7-difluoro-2-[2-methoxy-5-[(1-methylpiperidin-4-yl)methyl]anilino]-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one
CID 164563628
3-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxybenzoic acid
CID 91243857
9-cyclopentyl-2-[1-(4-methoxyphenyl)ethylamino]-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one
CID 44612280
2-(2-cyclohexylethylamino)-9-cyclopentyl-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one
CID 67176003
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-[(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
3-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-methoxy-N-methyl-5-[(1-methylpiperidin-4-yl)methyl]benzamide
CID 167153988
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
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
8-cyclopentyl-2-(4-methoxyanilino)-5-methyl-7H-pteridin-6-one
CID 162677091
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

Frequently Asked Questions

What is the IUPAC name of 9-cyclopentyl-7,7-difluoro-2-[(4-methoxyphenyl)methylamino]-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one?
The IUPAC name of 9-cyclopentyl-7,7-difluoro-2-[(4-methoxyphenyl)methylamino]-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one (CID 167462806) is 9-cyclopentyl-7,7-difluoro-2-[(4-methoxyphenyl)methylamino]-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one.
What is the SMILES notation for 9-cyclopentyl-7,7-difluoro-2-[(4-methoxyphenyl)methylamino]-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one?
The canonical SMILES for 9-cyclopentyl-7,7-difluoro-2-[(4-methoxyphenyl)methylamino]-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one is COc1ccc(CNc2ncc3c(n2)N(C2CCCC2)CC(F)(F)C(=O)N3C)cc1.
What is the InChIKey of 9-cyclopentyl-7,7-difluoro-2-[(4-methoxyphenyl)methylamino]-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one?
The InChIKey is POIGUWVSZYQDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N5O2/c1-27-17-12-25-20(24-11-14-7-9-16(30-2)10-8-14)26-18(17)28(15-5-3-4-6-15)13-21(22,23)19(27)29/h7-10,12,15H,3-6,11,13H2,1-2H3,(H,24,25,26).
What are the key properties of 9-cyclopentyl-7,7-difluoro-2-[(4-methoxyphenyl)methylamino]-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one?
9-cyclopentyl-7,7-difluoro-2-[(4-methoxyphenyl)methylamino]-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one has a molecular weight of 417.46 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclopentyl-7,7-difluoro-2-[(4-methoxyphenyl)methylamino]-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one is sourced from PubChem (CID 167462806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).