2-chloro-4-[(9-cyclohexyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-5-fluoro-N-(1-methylpiperidin-4-yl)benzamide

C27H35ClFN7O2 — CID 68683572

About 2-chloro-4-[(9-cyclohexyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-5-fluoro-N-(1-methylpiperidin-4-yl)benzamide

2-chloro-4-[(9-cyclohexyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-5-fluoro-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 68683572) has the molecular formula C27H35ClFN7O2 and a molecular weight of 544.08 g/mol. Its IUPAC name is 2-chloro-4-[(9-cyclohexyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-5-fluoro-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

• Compound Name: 2-chloro-4-[(9-cyclohexyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-5-fluoro-N-(1-methylpiperidin-4-yl)benzamide
• PubChem CID: 68683572
• Molecular Formula: C27H35ClFN7O2
• Molecular Weight: 544.08 g/mol
• Exact Mass: 543.25
• IUPAC Name: 2-chloro-4-[(9-cyclohexyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-5-fluoro-N-(1-methylpiperidin-4-yl)benzamide
• SMILES: CN1CCC(NC(=O)c2cc(F)c(Nc3ncc4c(n3)N(C3CCCCC3)CCC(=O)N4C)cc2Cl)CC1
• InChI: InChI=1S/C27H35ClFN7O2/c1-34-11-8-17(9-12-34)31-26(38)19-14-21(29)22(15-20(19)28)32-27-30-16-23-25(33-27)36(13-10-24(37)35(23)2)18-6-4-3-5-7-18/h14-18H,3-13H2,1-2H3,(H,31,38)(H,30,32,33)
• InChIKey: XOFIYSXNXCUXQG-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 93.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.08
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(9-cyclohexyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-5-fluoro-N-(1-methylpiperidin-4-yl)benzamide?

The IUPAC name of 2-chloro-4-[(9-cyclohexyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-5-fluoro-N-(1-methylpiperidin-4-yl)benzamide (CID 68683572) is 2-chloro-4-[(9-cyclohexyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-5-fluoro-N-(1-methylpiperidin-4-yl)benzamide.

What is the SMILES notation for 2-chloro-4-[(9-cyclohexyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-5-fluoro-N-(1-methylpiperidin-4-yl)benzamide?

The canonical SMILES for 2-chloro-4-[(9-cyclohexyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-5-fluoro-N-(1-methylpiperidin-4-yl)benzamide is CN1CCC(NC(=O)c2cc(F)c(Nc3ncc4c(n3)N(C3CCCCC3)CCC(=O)N4C)cc2Cl)CC1.

What is the InChIKey of 2-chloro-4-[(9-cyclohexyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-5-fluoro-N-(1-methylpiperidin-4-yl)benzamide?

The InChIKey is XOFIYSXNXCUXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClFN7O2/c1-34-11-8-17(9-12-34)31-26(38)19-14-21(29)22(15-20(19)28)32-27-30-16-23-25(33-27)36(13-10-24(37)35(23)2)18-6-4-3-5-7-18/h14-18H,3-13H2,1-2H3,(H,31,38)(H,30,32,33).

What are the key properties of 2-chloro-4-[(9-cyclohexyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-5-fluoro-N-(1-methylpiperidin-4-yl)benzamide?

2-chloro-4-[(9-cyclohexyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-5-fluoro-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 544.08 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[(9-cyclohexyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-5-fluoro-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 68683572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).