N-cyclohexyl-4-[(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methylbenzamide

C28H36F2N6O2 — CID 143783250

About N-cyclohexyl-4-[(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methylbenzamide

N-cyclohexyl-4-[(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methylbenzamide (PubChem CID 143783250) has the molecular formula C28H36F2N6O2 and a molecular weight of 526.63 g/mol. Its IUPAC name is N-cyclohexyl-4-[(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methylbenzamide.

Molecular Properties

• Compound Name: N-cyclohexyl-4-[(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methylbenzamide
• PubChem CID: 143783250
• Molecular Formula: C28H36F2N6O2
• Molecular Weight: 526.63 g/mol
• Exact Mass: 526.29
• IUPAC Name: N-cyclohexyl-4-[(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methylbenzamide
• SMILES: Cc1cc(C(=O)NC2CCCCC2)ccc1Nc1ncc2c(n1)N(C1CCCCC1)CC(F)(F)C(=O)N2C
• InChI: InChI=1S/C28H36F2N6O2/c1-18-15-19(25(37)32-20-9-5-3-6-10-20)13-14-22(18)33-27-31-16-23-24(34-27)36(21-11-7-4-8-12-21)17-28(29,30)26(38)35(23)2/h13-16,20-21H,3-12,17H2,1-2H3,(H,32,37)(H,31,33,34)
• InChIKey: NKWWNCIGZYHDCE-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 90.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.63
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-[(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methylbenzamide?

The IUPAC name of N-cyclohexyl-4-[(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methylbenzamide (CID 143783250) is N-cyclohexyl-4-[(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methylbenzamide.

What is the SMILES notation for N-cyclohexyl-4-[(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methylbenzamide?

The canonical SMILES for N-cyclohexyl-4-[(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methylbenzamide is Cc1cc(C(=O)NC2CCCCC2)ccc1Nc1ncc2c(n1)N(C1CCCCC1)CC(F)(F)C(=O)N2C.

What is the InChIKey of N-cyclohexyl-4-[(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methylbenzamide?

The InChIKey is NKWWNCIGZYHDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F2N6O2/c1-18-15-19(25(37)32-20-9-5-3-6-10-20)13-14-22(18)33-27-31-16-23-24(34-27)36(21-11-7-4-8-12-21)17-28(29,30)26(38)35(23)2/h13-16,20-21H,3-12,17H2,1-2H3,(H,32,37)(H,31,33,34).

What are the key properties of N-cyclohexyl-4-[(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methylbenzamide?

N-cyclohexyl-4-[(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methylbenzamide has a molecular weight of 526.63 g/mol, XLogP of 5.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-4-[(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methylbenzamide is sourced from PubChem (CID 143783250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).