5-chloro-4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(1-ethylpiperidin-4-yl)-2-fluorobenzamide

C27H35ClFN7O2 — CID 68683294

About 5-chloro-4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(1-ethylpiperidin-4-yl)-2-fluorobenzamide

5-chloro-4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(1-ethylpiperidin-4-yl)-2-fluorobenzamide (PubChem CID 68683294) has the molecular formula C27H35ClFN7O2 and a molecular weight of 544.08 g/mol. Its IUPAC name is 5-chloro-4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(1-ethylpiperidin-4-yl)-2-fluorobenzamide.

Molecular Properties

• Compound Name: 5-chloro-4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(1-ethylpiperidin-4-yl)-2-fluorobenzamide
• PubChem CID: 68683294
• Molecular Formula: C27H35ClFN7O2
• Molecular Weight: 544.08 g/mol
• Exact Mass: 543.25
• IUPAC Name: 5-chloro-4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(1-ethylpiperidin-4-yl)-2-fluorobenzamide
• SMILES: CCN1CCC(NC(=O)c2cc(Cl)c(Nc3ncc4c(n3)N(C3CCCC3)CCC(=O)N4C)cc2F)CC1
• InChI: InChI=1S/C27H35ClFN7O2/c1-3-35-11-8-17(9-12-35)31-26(38)19-14-20(28)22(15-21(19)29)32-27-30-16-23-25(33-27)36(18-6-4-5-7-18)13-10-24(37)34(23)2/h14-18H,3-13H2,1-2H3,(H,31,38)(H,30,32,33)
• InChIKey: SNOPBUKUWJQASW-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 93.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• 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 5-chloro-4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(1-ethylpiperidin-4-yl)-2-fluorobenzamide?

The IUPAC name of 5-chloro-4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(1-ethylpiperidin-4-yl)-2-fluorobenzamide (CID 68683294) is 5-chloro-4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(1-ethylpiperidin-4-yl)-2-fluorobenzamide.

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

The canonical SMILES for 5-chloro-4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(1-ethylpiperidin-4-yl)-2-fluorobenzamide is CCN1CCC(NC(=O)c2cc(Cl)c(Nc3ncc4c(n3)N(C3CCCC3)CCC(=O)N4C)cc2F)CC1.

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

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

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

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

Where does this data come from?

All data for 5-chloro-4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(1-ethylpiperidin-4-yl)-2-fluorobenzamide is sourced from PubChem (CID 68683294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).