6-[[4-[4-(3-chlorophenyl)piperazin-1-yl]-6-ethyl-1,3,5-triazin-2-yl]amino]-N-phenylpyridine-3-carboxamide

C27H27ClN8O — CID 70816024

About 6-[[4-[4-(3-chlorophenyl)piperazin-1-yl]-6-ethyl-1,3,5-triazin-2-yl]amino]-N-phenylpyridine-3-carboxamide

6-[[4-[4-(3-chlorophenyl)piperazin-1-yl]-6-ethyl-1,3,5-triazin-2-yl]amino]-N-phenylpyridine-3-carboxamide (PubChem CID 70816024) has the molecular formula C27H27ClN8O and a molecular weight of 515.02 g/mol. Its IUPAC name is 6-[[4-[4-(3-chlorophenyl)piperazin-1-yl]-6-ethyl-1,3,5-triazin-2-yl]amino]-N-phenylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[[4-[4-(3-chlorophenyl)piperazin-1-yl]-6-ethyl-1,3,5-triazin-2-yl]amino]-N-phenylpyridine-3-carboxamide
• PubChem CID: 70816024
• Molecular Formula: C27H27ClN8O
• Molecular Weight: 515.02 g/mol
• Exact Mass: 514.20
• IUPAC Name: 6-[[4-[4-(3-chlorophenyl)piperazin-1-yl]-6-ethyl-1,3,5-triazin-2-yl]amino]-N-phenylpyridine-3-carboxamide
• SMILES: CCc1nc(Nc2ccc(C(=O)Nc3ccccc3)cn2)nc(N2CCN(c3cccc(Cl)c3)CC2)n1
• InChI: InChI=1S/C27H27ClN8O/c1-2-23-31-26(32-24-12-11-19(18-29-24)25(37)30-21-8-4-3-5-9-21)34-27(33-23)36-15-13-35(14-16-36)22-10-6-7-20(28)17-22/h3-12,17-18H,2,13-16H2,1H3,(H,30,37)(H,29,31,32,33,34)
• InChIKey: DNQGPSNNGCQOBZ-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 99.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.02
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[4-(3-chlorophenyl)piperazin-1-yl]-6-ethyl-1,3,5-triazin-2-yl]amino]-N-phenylpyridine-3-carboxamide?

The IUPAC name of 6-[[4-[4-(3-chlorophenyl)piperazin-1-yl]-6-ethyl-1,3,5-triazin-2-yl]amino]-N-phenylpyridine-3-carboxamide (CID 70816024) is 6-[[4-[4-(3-chlorophenyl)piperazin-1-yl]-6-ethyl-1,3,5-triazin-2-yl]amino]-N-phenylpyridine-3-carboxamide.

What is the SMILES notation for 6-[[4-[4-(3-chlorophenyl)piperazin-1-yl]-6-ethyl-1,3,5-triazin-2-yl]amino]-N-phenylpyridine-3-carboxamide?

The canonical SMILES for 6-[[4-[4-(3-chlorophenyl)piperazin-1-yl]-6-ethyl-1,3,5-triazin-2-yl]amino]-N-phenylpyridine-3-carboxamide is CCc1nc(Nc2ccc(C(=O)Nc3ccccc3)cn2)nc(N2CCN(c3cccc(Cl)c3)CC2)n1.

What is the InChIKey of 6-[[4-[4-(3-chlorophenyl)piperazin-1-yl]-6-ethyl-1,3,5-triazin-2-yl]amino]-N-phenylpyridine-3-carboxamide?

The InChIKey is DNQGPSNNGCQOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN8O/c1-2-23-31-26(32-24-12-11-19(18-29-24)25(37)30-21-8-4-3-5-9-21)34-27(33-23)36-15-13-35(14-16-36)22-10-6-7-20(28)17-22/h3-12,17-18H,2,13-16H2,1H3,(H,30,37)(H,29,31,32,33,34).

What are the key properties of 6-[[4-[4-(3-chlorophenyl)piperazin-1-yl]-6-ethyl-1,3,5-triazin-2-yl]amino]-N-phenylpyridine-3-carboxamide?

6-[[4-[4-(3-chlorophenyl)piperazin-1-yl]-6-ethyl-1,3,5-triazin-2-yl]amino]-N-phenylpyridine-3-carboxamide has a molecular weight of 515.02 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[4-(3-chlorophenyl)piperazin-1-yl]-6-ethyl-1,3,5-triazin-2-yl]amino]-N-phenylpyridine-3-carboxamide is sourced from PubChem (CID 70816024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).