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

C35H48F2N8O3 — CID 167462932

IUPAC4-[(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
SMILESCOc1cc(C(=O)NC2CC3(CCN(CC4CCNCC4)CC3)C2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C
InChIInChI=1S/C35H48F2N8O3/c1-43-28-20-39-33(42-30(28)45(26-5-3-4-6-26)22-35(36,37)32(43)47)41-27-8-7-24(17-29(27)48-2)31(46)40-25-18-34(19-25)11-15-44(16-12-34)21-23-9-13-38-14-10-23/h7-8,17,20,23,25-26,38H,3-6,9-16,18-19,21-22H2,1-2H3,(H,40,46)(H,39,41,42)
InChIKeyFHKALBUEUGKZMX-UHFFFAOYSA-N
MW666.82 g/mol
LogP4.56
Rot. Bonds8

About 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

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 (PubChem CID 167462932) has the molecular formula C35H48F2N8O3 and a molecular weight of 666.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID167462932
Molecular FormulaC35H48F2N8O3
Molecular Weight666.82 g/mol
Exact Mass666.38
IUPAC Name4-[(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
SMILESCOc1cc(C(=O)NC2CC3(CCN(CC4CCNCC4)CC3)C2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C
InChIInChI=1S/C35H48F2N8O3/c1-43-28-20-39-33(42-30(28)45(26-5-3-4-6-26)22-35(36,37)32(43)47)41-27-8-7-24(17-29(27)48-2)31(46)40-25-18-34(19-25)11-15-44(16-12-34)21-23-9-13-38-14-10-23/h7-8,17,20,23,25-26,38H,3-6,9-16,18-19,21-22H2,1-2H3,(H,40,46)(H,39,41,42)
InChIKeyFHKALBUEUGKZMX-UHFFFAOYSA-N
XLogP4.56
TPSA114.96 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.82
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

N-[7-[(1-benzylpiperidin-4-yl)methyl]-7-azaspiro[3.5]nonan-2-yl]-4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzamide
CID 167462676
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
N-(2-azaspiro[3.5]nonan-7-yl)-4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzamide
CID 167462831
4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[7-[[1-[6-(6,8-dioxo-2,7-diazaspiro[4.5]decan-2-yl)-2-pyridinyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]-3-methoxybenzamide
CID 167463477
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
CID 174041610
CID 174041610
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-[(8-cyclopentyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxy-N-[1-(piperidin-4-ylmethyl)azetidin-3-yl]benzamide;ethane
CID 171081876
N-(6-azaspiro[2.5]octan-2-ylmethyl)-4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzamide
CID 167463247
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]-3-methoxy-N-[4-(3-piperidin-4-ylpropanoyl)piperazin-1-yl]benzamide
CID 167463055
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(C(=O)NC2CC3(CCN(CC4CCNCC4)CC3)C2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C.
What is the InChIKey of 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?
The InChIKey is FHKALBUEUGKZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48F2N8O3/c1-43-28-20-39-33(42-30(28)45(26-5-3-4-6-26)22-35(36,37)32(43)47)41-27-8-7-24(17-29(27)48-2)31(46)40-25-18-34(19-25)11-15-44(16-12-34)21-23-9-13-38-14-10-23/h7-8,17,20,23,25-26,38H,3-6,9-16,18-19,21-22H2,1-2H3,(H,40,46)(H,39,41,42).
What are the key properties of 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?
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 has a molecular weight of 666.82 g/mol, XLogP of 4.56, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167462932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).