2-(4-acetyl-2-methoxyanilino)-9-cyclopentyl-7,7-difluoro-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;1-(cyclopropylmethyl)-4-(4-methylcyclohexyl)piperazine

C37H53F2N7O3 — CID 143913170

IUPAC2-(4-acetyl-2-methoxyanilino)-9-cyclopentyl-7,7-difluoro-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;1-(cyclopropylmethyl)-4-(4-methylcyclohexyl)piperazine
SMILESCC1CCC(N2CCN(CC3CC3)CC2)CC1.COc1cc(C(C)=O)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C
InChIInChI=1S/C22H25F2N5O3.C15H28N2/c1-13(30)14-8-9-16(18(10-14)32-3)26-21-25-11-17-19(27-21)29(15-6-4-5-7-15)12-22(23,24)20(31)28(17)2;1-13-2-6-15(7-3-13)17-10-8-16(9-11-17)12-14-4-5-14/h8-11,15H,4-7,12H2,1-3H3,(H,25,26,27);13-15H,2-12H2,1H3
InChIKeyZREHMBNMVIIOQP-UHFFFAOYSA-N
MW681.87 g/mol
LogP6.38
Rot. Bonds8

About 2-(4-acetyl-2-methoxyanilino)-9-cyclopentyl-7,7-difluoro-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;1-(cyclopropylmethyl)-4-(4-methylcyclohexyl)piperazine

2-(4-acetyl-2-methoxyanilino)-9-cyclopentyl-7,7-difluoro-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;1-(cyclopropylmethyl)-4-(4-methylcyclohexyl)piperazine (PubChem CID 143913170) has the molecular formula C37H53F2N7O3 and a molecular weight of 681.87 g/mol. Its IUPAC name is 2-(4-acetyl-2-methoxyanilino)-9-cyclopentyl-7,7-difluoro-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;1-(cyclopropylmethyl)-4-(4-methylcyclohexyl)piperazine.

Molecular Properties

Compound Name2-(4-acetyl-2-methoxyanilino)-9-cyclopentyl-7,7-difluoro-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;1-(cyclopropylmethyl)-4-(4-methylcyclohexyl)piperazine
PubChem CID143913170
Molecular FormulaC37H53F2N7O3
Molecular Weight681.87 g/mol
Exact Mass681.42
IUPAC Name2-(4-acetyl-2-methoxyanilino)-9-cyclopentyl-7,7-difluoro-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;1-(cyclopropylmethyl)-4-(4-methylcyclohexyl)piperazine
SMILESCC1CCC(N2CCN(CC3CC3)CC2)CC1.COc1cc(C(C)=O)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C
InChIInChI=1S/C22H25F2N5O3.C15H28N2/c1-13(30)14-8-9-16(18(10-14)32-3)26-21-25-11-17-19(27-21)29(15-6-4-5-7-15)12-22(23,24)20(31)28(17)2;1-13-2-6-15(7-3-13)17-10-8-16(9-11-17)12-14-4-5-14/h8-11,15H,4-7,12H2,1-3H3,(H,25,26,27);13-15H,2-12H2,1H3
InChIKeyZREHMBNMVIIOQP-UHFFFAOYSA-N
XLogP6.38
TPSA94.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.87
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-(4-acetyl-2-methoxyanilino)-9-cyclopentyl-7,7-difluoro-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;1-(cyclopropylmethyl)-4-(4-methylcyclohexyl)piperazine with MolForge

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Related Compounds

4-[(9-cyclopentyl-5-methyl-6-oxospiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclobutane]-2-yl)amino]-N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-3-methoxybenzamide
CID 42640385
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-[(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]-3-methoxy-N-[7-(piperidin-4-ylmethyl)-7-azaspiro[3.5]nonan-2-yl]benzamide
CID 167462932
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-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
CID 174041610
CID 174041610
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-[(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
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-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

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyl-2-methoxyanilino)-9-cyclopentyl-7,7-difluoro-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;1-(cyclopropylmethyl)-4-(4-methylcyclohexyl)piperazine?
The IUPAC name of 2-(4-acetyl-2-methoxyanilino)-9-cyclopentyl-7,7-difluoro-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;1-(cyclopropylmethyl)-4-(4-methylcyclohexyl)piperazine (CID 143913170) is 2-(4-acetyl-2-methoxyanilino)-9-cyclopentyl-7,7-difluoro-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;1-(cyclopropylmethyl)-4-(4-methylcyclohexyl)piperazine.
What is the SMILES notation for 2-(4-acetyl-2-methoxyanilino)-9-cyclopentyl-7,7-difluoro-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;1-(cyclopropylmethyl)-4-(4-methylcyclohexyl)piperazine?
The canonical SMILES for 2-(4-acetyl-2-methoxyanilino)-9-cyclopentyl-7,7-difluoro-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;1-(cyclopropylmethyl)-4-(4-methylcyclohexyl)piperazine is CC1CCC(N2CCN(CC3CC3)CC2)CC1.COc1cc(C(C)=O)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C.
What is the InChIKey of 2-(4-acetyl-2-methoxyanilino)-9-cyclopentyl-7,7-difluoro-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;1-(cyclopropylmethyl)-4-(4-methylcyclohexyl)piperazine?
The InChIKey is ZREHMBNMVIIOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N5O3.C15H28N2/c1-13(30)14-8-9-16(18(10-14)32-3)26-21-25-11-17-19(27-21)29(15-6-4-5-7-15)12-22(23,24)20(31)28(17)2;1-13-2-6-15(7-3-13)17-10-8-16(9-11-17)12-14-4-5-14/h8-11,15H,4-7,12H2,1-3H3,(H,25,26,27);13-15H,2-12H2,1H3.
What are the key properties of 2-(4-acetyl-2-methoxyanilino)-9-cyclopentyl-7,7-difluoro-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;1-(cyclopropylmethyl)-4-(4-methylcyclohexyl)piperazine?
2-(4-acetyl-2-methoxyanilino)-9-cyclopentyl-7,7-difluoro-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;1-(cyclopropylmethyl)-4-(4-methylcyclohexyl)piperazine has a molecular weight of 681.87 g/mol, XLogP of 6.38, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyl-2-methoxyanilino)-9-cyclopentyl-7,7-difluoro-5-methyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one;1-(cyclopropylmethyl)-4-(4-methylcyclohexyl)piperazine is sourced from PubChem (CID 143913170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).