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

C33H45F2N9O4 — CID 167463055

IUPAC4-[(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
SMILESCOc1cc(C(=O)NN2CCN(C(=O)CCC3CCNCC3)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C
InChIInChI=1S/C33H45F2N9O4/c1-41-26-20-37-32(39-29(26)44(24-5-3-4-6-24)21-33(34,35)31(41)47)38-25-9-8-23(19-27(25)48-2)30(46)40-43-17-15-42(16-18-43)28(45)10-7-22-11-13-36-14-12-22/h8-9,19-20,22,24,36H,3-7,10-18,21H2,1-2H3,(H,40,46)(H,37,38,39)
InChIKeyGSLBRUPMOXBQCP-UHFFFAOYSA-N
MW669.78 g/mol
LogP3.16
Rot. Bonds9

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-[4-(3-piperidin-4-ylpropanoyl)piperazin-1-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-[4-(3-piperidin-4-ylpropanoyl)piperazin-1-yl]benzamide (PubChem CID 167463055) has the molecular formula C33H45F2N9O4 and a molecular weight of 669.78 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-[4-(3-piperidin-4-ylpropanoyl)piperazin-1-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-[4-(3-piperidin-4-ylpropanoyl)piperazin-1-yl]benzamide
PubChem CID167463055
Molecular FormulaC33H45F2N9O4
Molecular Weight669.78 g/mol
Exact Mass669.36
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-[4-(3-piperidin-4-ylpropanoyl)piperazin-1-yl]benzamide
SMILESCOc1cc(C(=O)NN2CCN(C(=O)CCC3CCNCC3)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C
InChIInChI=1S/C33H45F2N9O4/c1-41-26-20-37-32(39-29(26)44(24-5-3-4-6-24)21-33(34,35)31(41)47)38-25-9-8-23(19-27(25)48-2)30(46)40-43-17-15-42(16-18-43)28(45)10-7-22-11-13-36-14-12-22/h8-9,19-20,22,24,36H,3-7,10-18,21H2,1-2H3,(H,40,46)(H,37,38,39)
InChIKeyGSLBRUPMOXBQCP-UHFFFAOYSA-N
XLogP3.16
TPSA135.27 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500669.78
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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-[4-(3-piperidin-4-ylpropanoyl)piperazin-1-yl]benzamide with MolForge

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Related Compounds

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-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
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-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
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-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]-N-(1-cyclopropylpiperidin-4-yl)-3-methoxybenzamide
CID 44548616
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-[[[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-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
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]-3-methoxy-N-(2-morpholin-4-ylethyl)benzamide
CID 58015153

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-[4-(3-piperidin-4-ylpropanoyl)piperazin-1-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-[4-(3-piperidin-4-ylpropanoyl)piperazin-1-yl]benzamide (CID 167463055) 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-[4-(3-piperidin-4-ylpropanoyl)piperazin-1-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-[4-(3-piperidin-4-ylpropanoyl)piperazin-1-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-[4-(3-piperidin-4-ylpropanoyl)piperazin-1-yl]benzamide is COc1cc(C(=O)NN2CCN(C(=O)CCC3CCNCC3)CC2)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-[4-(3-piperidin-4-ylpropanoyl)piperazin-1-yl]benzamide?
The InChIKey is GSLBRUPMOXBQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45F2N9O4/c1-41-26-20-37-32(39-29(26)44(24-5-3-4-6-24)21-33(34,35)31(41)47)38-25-9-8-23(19-27(25)48-2)30(46)40-43-17-15-42(16-18-43)28(45)10-7-22-11-13-36-14-12-22/h8-9,19-20,22,24,36H,3-7,10-18,21H2,1-2H3,(H,40,46)(H,37,38,39).
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-[4-(3-piperidin-4-ylpropanoyl)piperazin-1-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-[4-(3-piperidin-4-ylpropanoyl)piperazin-1-yl]benzamide has a molecular weight of 669.78 g/mol, XLogP of 3.16, 9 rotatable bonds, 3 hydrogen bond donors, and 10 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-[4-(3-piperidin-4-ylpropanoyl)piperazin-1-yl]benzamide is sourced from PubChem (CID 167463055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).