4-[(7-cyano-5-cyclopentyl-6-ethyl-6H-imidazo[1,5-f]pteridin-3-yl)amino]-N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-2-fluorobenzamide

C37H47FN10O — CID 68663658

About 4-[(7-cyano-5-cyclopentyl-6-ethyl-6H-imidazo[1,5-f]pteridin-3-yl)amino]-N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-2-fluorobenzamide

4-[(7-cyano-5-cyclopentyl-6-ethyl-6H-imidazo[1,5-f]pteridin-3-yl)amino]-N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-2-fluorobenzamide (PubChem CID 68663658) has the molecular formula C37H47FN10O and a molecular weight of 666.85 g/mol. Its IUPAC name is 4-[(7-cyano-5-cyclopentyl-6-ethyl-6H-imidazo[1,5-f]pteridin-3-yl)amino]-N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 4-[(7-cyano-5-cyclopentyl-6-ethyl-6H-imidazo[1,5-f]pteridin-3-yl)amino]-N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-2-fluorobenzamide
• PubChem CID: 68663658
• Molecular Formula: C37H47FN10O
• Molecular Weight: 666.85 g/mol
• Exact Mass: 666.39
• IUPAC Name: 4-[(7-cyano-5-cyclopentyl-6-ethyl-6H-imidazo[1,5-f]pteridin-3-yl)amino]-N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-2-fluorobenzamide
• SMILES: CCC1c2c(C#N)ncn2-c2cnc(Nc3ccc(C(=O)NC4CCC(N5CCN(CC6CC6)CC5)CC4)c(F)c3)nc2N1C1CCCC1
• InChI: InChI=1S/C37H47FN10O/c1-2-32-34-31(20-39)41-23-47(34)33-21-40-37(44-35(33)48(32)28-5-3-4-6-28)43-26-11-14-29(30(38)19-26)36(49)42-25-9-12-27(13-10-25)46-17-15-45(16-18-46)22-24-7-8-24/h11,14,19,21,23-25,27-28,32H,2-10,12-13,15-18,22H2,1H3,(H,42,49)(H,40,43,44)
• InChIKey: CJLPZCFOUFFIRO-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 118.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.85
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[(7-cyano-5-cyclopentyl-6-ethyl-6H-imidazo[1,5-f]pteridin-3-yl)amino]-N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-2-fluorobenzamide?

The IUPAC name of 4-[(7-cyano-5-cyclopentyl-6-ethyl-6H-imidazo[1,5-f]pteridin-3-yl)amino]-N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-2-fluorobenzamide (CID 68663658) is 4-[(7-cyano-5-cyclopentyl-6-ethyl-6H-imidazo[1,5-f]pteridin-3-yl)amino]-N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-2-fluorobenzamide.

What is the SMILES notation for 4-[(7-cyano-5-cyclopentyl-6-ethyl-6H-imidazo[1,5-f]pteridin-3-yl)amino]-N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-2-fluorobenzamide?

The canonical SMILES for 4-[(7-cyano-5-cyclopentyl-6-ethyl-6H-imidazo[1,5-f]pteridin-3-yl)amino]-N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-2-fluorobenzamide is CCC1c2c(C#N)ncn2-c2cnc(Nc3ccc(C(=O)NC4CCC(N5CCN(CC6CC6)CC5)CC4)c(F)c3)nc2N1C1CCCC1.

What is the InChIKey of 4-[(7-cyano-5-cyclopentyl-6-ethyl-6H-imidazo[1,5-f]pteridin-3-yl)amino]-N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-2-fluorobenzamide?

The InChIKey is CJLPZCFOUFFIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47FN10O/c1-2-32-34-31(20-39)41-23-47(34)33-21-40-37(44-35(33)48(32)28-5-3-4-6-28)43-26-11-14-29(30(38)19-26)36(49)42-25-9-12-27(13-10-25)46-17-15-45(16-18-46)22-24-7-8-24/h11,14,19,21,23-25,27-28,32H,2-10,12-13,15-18,22H2,1H3,(H,42,49)(H,40,43,44).

What are the key properties of 4-[(7-cyano-5-cyclopentyl-6-ethyl-6H-imidazo[1,5-f]pteridin-3-yl)amino]-N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-2-fluorobenzamide?

4-[(7-cyano-5-cyclopentyl-6-ethyl-6H-imidazo[1,5-f]pteridin-3-yl)amino]-N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-2-fluorobenzamide has a molecular weight of 666.85 g/mol, XLogP of 5.70, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(7-cyano-5-cyclopentyl-6-ethyl-6H-imidazo[1,5-f]pteridin-3-yl)amino]-N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-2-fluorobenzamide is sourced from PubChem (CID 68663658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).