4-[(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-piperidin-4-ylbenzamide

C26H33F2N7O2 — CID 58014990

About 4-[(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-piperidin-4-ylbenzamide

4-[(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-piperidin-4-ylbenzamide (PubChem CID 58014990) has the molecular formula C26H33F2N7O2 and a molecular weight of 513.59 g/mol. Its IUPAC name is 4-[(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-piperidin-4-ylbenzamide.

Molecular Properties

• Compound Name: 4-[(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-piperidin-4-ylbenzamide
• PubChem CID: 58014990
• Molecular Formula: C26H33F2N7O2
• Molecular Weight: 513.59 g/mol
• Exact Mass: 513.27
• IUPAC Name: 4-[(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-piperidin-4-ylbenzamide
• SMILES: CN1C(=O)C(F)(F)CN(C2CCCCC2)c2nc(Nc3ccc(C(=O)NC4CCNCC4)cc3)ncc21
• InChI: InChI=1S/C26H33F2N7O2/c1-34-21-15-30-25(32-18-9-7-17(8-10-18)23(36)31-19-11-13-29-14-12-19)33-22(21)35(16-26(27,28)24(34)37)20-5-3-2-4-6-20/h7-10,15,19-20,29H,2-6,11-14,16H2,1H3,(H,31,36)(H,30,32,33)
• InChIKey: GKPMVOVWWOBSJA-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 102.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.59
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-piperidin-4-ylbenzamide?

The IUPAC name of 4-[(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-piperidin-4-ylbenzamide (CID 58014990) is 4-[(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-piperidin-4-ylbenzamide.

What is the SMILES notation for 4-[(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-piperidin-4-ylbenzamide?

The canonical SMILES for 4-[(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-piperidin-4-ylbenzamide is CN1C(=O)C(F)(F)CN(C2CCCCC2)c2nc(Nc3ccc(C(=O)NC4CCNCC4)cc3)ncc21.

What is the InChIKey of 4-[(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-piperidin-4-ylbenzamide?

The InChIKey is GKPMVOVWWOBSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F2N7O2/c1-34-21-15-30-25(32-18-9-7-17(8-10-18)23(36)31-19-11-13-29-14-12-19)33-22(21)35(16-26(27,28)24(34)37)20-5-3-2-4-6-20/h7-10,15,19-20,29H,2-6,11-14,16H2,1H3,(H,31,36)(H,30,32,33).

What are the key properties of 4-[(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-piperidin-4-ylbenzamide?

4-[(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-piperidin-4-ylbenzamide has a molecular weight of 513.59 g/mol, XLogP of 3.45, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-piperidin-4-ylbenzamide is sourced from PubChem (CID 58014990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).