4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(2,2-difluoropropyl)-3-methoxybenzamide

C26H34F2N6O3 — CID 118873107

IUPAC4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(2,2-difluoropropyl)-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCC(C)(F)F)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(C)(C)C(=O)N2C
InChIInChI=1S/C26H34F2N6O3/c1-25(2)15-34(17-8-6-7-9-17)21-19(33(4)23(25)36)13-29-24(32-21)31-18-11-10-16(12-20(18)37-5)22(35)30-14-26(3,27)28/h10-13,17H,6-9,14-15H2,1-5H3,(H,30,35)(H,29,31,32)
InChIKeyDZVVQHHPWUTXSZ-UHFFFAOYSA-N
MW516.59 g/mol
LogP4.37
Rot. Bonds7

About 4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(2,2-difluoropropyl)-3-methoxybenzamide

4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(2,2-difluoropropyl)-3-methoxybenzamide (PubChem CID 118873107) has the molecular formula C26H34F2N6O3 and a molecular weight of 516.59 g/mol. Its IUPAC name is 4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(2,2-difluoropropyl)-3-methoxybenzamide.

Molecular Properties

Compound Name4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(2,2-difluoropropyl)-3-methoxybenzamide
PubChem CID118873107
Molecular FormulaC26H34F2N6O3
Molecular Weight516.59 g/mol
Exact Mass516.27
IUPAC Name4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(2,2-difluoropropyl)-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCC(C)(F)F)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(C)(C)C(=O)N2C
InChIInChI=1S/C26H34F2N6O3/c1-25(2)15-34(17-8-6-7-9-17)21-19(33(4)23(25)36)13-29-24(32-21)31-18-11-10-16(12-20(18)37-5)22(35)30-14-26(3,27)28/h10-13,17H,6-9,14-15H2,1-5H3,(H,30,35)(H,29,31,32)
InChIKeyDZVVQHHPWUTXSZ-UHFFFAOYSA-N
XLogP4.37
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.59
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(2,2-difluoropropyl)-3-methoxybenzamide with MolForge

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Related Compounds

4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(2-methoxy-2-methylpropyl)benzamide
CID 118873106
4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(2-hydroxypropyl)-3-methoxybenzamide
CID 67392142
4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(3-hydroxy-2-nitrosopropyl)-3-methoxybenzamide
CID 163604096
4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methyl-4H-pyridin-4-yl)benzamide
CID 25124328
4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(3-hydroxycyclopentyl)-3-methoxybenzamide
CID 76653312
2-[[4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxybenzoyl]amino]ethyl (3R)-3-methylpyrrolidine-1-carboxylate
CID 70933084
4-[(9-cyclohexyl-5-methyl-6-oxospiro[8H-pyrimido[4,5-b][1,4]diazepine-7,1'-cyclopropane]-2-yl)amino]-N-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-3-methoxybenzamide
CID 68683749
3-methoxy-N-methyl-4-[[5,7,7-trimethyl-9-(oxan-4-yl)-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]benzamide
CID 25126350
9-cyclopentyl-2-(2-methoxyanilino)-5,7,7-trimethyl-8H-pyrimido[4,5-b][1,4]diazepin-6-one
CID 25123686
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
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-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-[1-[2-fluoroethyl(methyl)amino]pentan-3-yl]-3-methoxybenzamide
CID 88902505

Frequently Asked Questions

What is the IUPAC name of 4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(2,2-difluoropropyl)-3-methoxybenzamide?
The IUPAC name of 4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(2,2-difluoropropyl)-3-methoxybenzamide (CID 118873107) is 4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(2,2-difluoropropyl)-3-methoxybenzamide.
What is the SMILES notation for 4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(2,2-difluoropropyl)-3-methoxybenzamide?
The canonical SMILES for 4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(2,2-difluoropropyl)-3-methoxybenzamide is COc1cc(C(=O)NCC(C)(F)F)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(C)(C)C(=O)N2C.
What is the InChIKey of 4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(2,2-difluoropropyl)-3-methoxybenzamide?
The InChIKey is DZVVQHHPWUTXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F2N6O3/c1-25(2)15-34(17-8-6-7-9-17)21-19(33(4)23(25)36)13-29-24(32-21)31-18-11-10-16(12-20(18)37-5)22(35)30-14-26(3,27)28/h10-13,17H,6-9,14-15H2,1-5H3,(H,30,35)(H,29,31,32).
What are the key properties of 4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(2,2-difluoropropyl)-3-methoxybenzamide?
4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(2,2-difluoropropyl)-3-methoxybenzamide has a molecular weight of 516.59 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(9-cyclopentyl-5,7,7-trimethyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(2,2-difluoropropyl)-3-methoxybenzamide is sourced from PubChem (CID 118873107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).