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

C28H37F2N7O3 — CID 25255105

About 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

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 (PubChem CID 25255105) has the molecular formula C28H37F2N7O3 and a molecular weight of 557.65 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 25255105
• Molecular Formula: C28H37F2N7O3
• Molecular Weight: 557.65 g/mol
• Exact Mass: 557.29
• IUPAC Name: 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
• SMILES: COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CC[C@@H](C)C1)CC(F)(F)C(=O)N2C
• InChI: InChI=1S/C28H37F2N7O3/c1-17-5-7-20(13-17)37-16-28(29,30)26(39)36(3)22-15-31-27(34-24(22)37)33-21-8-6-18(14-23(21)40-4)25(38)32-19-9-11-35(2)12-10-19/h6,8,14-15,17,19-20H,5,7,9-13,16H2,1-4H3,(H,32,38)(H,31,33,34)/t17-,20?/m1/s1
• InChIKey: CYFICSLKPBIUIR-DIAVIDTQSA-N
• XLogP: 3.66
• TPSA: 102.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.65
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CC[C@@H](C)C1)CC(F)(F)C(=O)N2C.

What is the InChIKey of 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?

The InChIKey is CYFICSLKPBIUIR-DIAVIDTQSA-N. The full InChI is InChI=1S/C28H37F2N7O3/c1-17-5-7-20(13-17)37-16-28(29,30)26(39)36(3)22-15-31-27(34-24(22)37)33-21-8-6-18(14-23(21)40-4)25(38)32-19-9-11-35(2)12-10-19/h6,8,14-15,17,19-20H,5,7,9-13,16H2,1-4H3,(H,32,38)(H,31,33,34)/t17-,20?/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 557.65 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 25255105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).