2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-(6-fluoro-2-methylcyclohexa-1,3-dien-1-yl)pyridine-4-carboxamide

C23H29FN8O — CID 91359760

About 2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-(6-fluoro-2-methylcyclohexa-1,3-dien-1-yl)pyridine-4-carboxamide

2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-(6-fluoro-2-methylcyclohexa-1,3-dien-1-yl)pyridine-4-carboxamide (PubChem CID 91359760) has the molecular formula C23H29FN8O and a molecular weight of 452.54 g/mol. Its IUPAC name is 2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-(6-fluoro-2-methylcyclohexa-1,3-dien-1-yl)pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-(6-fluoro-2-methylcyclohexa-1,3-dien-1-yl)pyridine-4-carboxamide
• PubChem CID: 91359760
• Molecular Formula: C23H29FN8O
• Molecular Weight: 452.54 g/mol
• Exact Mass: 452.24
• IUPAC Name: 2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-(6-fluoro-2-methylcyclohexa-1,3-dien-1-yl)pyridine-4-carboxamide
• SMILES: CCc1nc(Nc2cc(C(=O)NC3=C(C)C=CCC3F)ccn2)nc(N2CCN(C)CC2)n1
• InChI: InChI=1S/C23H29FN8O/c1-4-18-26-22(30-23(28-18)32-12-10-31(3)11-13-32)27-19-14-16(8-9-25-19)21(33)29-20-15(2)6-5-7-17(20)24/h5-6,8-9,14,17H,4,7,10-13H2,1-3H3,(H,29,33)(H,25,26,27,28,30)
• InChIKey: KQMJHLFPTVZNLN-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 99.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.54
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-(6-fluoro-2-methylcyclohexa-1,3-dien-1-yl)pyridine-4-carboxamide?

The IUPAC name of 2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-(6-fluoro-2-methylcyclohexa-1,3-dien-1-yl)pyridine-4-carboxamide (CID 91359760) is 2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-(6-fluoro-2-methylcyclohexa-1,3-dien-1-yl)pyridine-4-carboxamide.

What is the SMILES notation for 2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-(6-fluoro-2-methylcyclohexa-1,3-dien-1-yl)pyridine-4-carboxamide?

The canonical SMILES for 2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-(6-fluoro-2-methylcyclohexa-1,3-dien-1-yl)pyridine-4-carboxamide is CCc1nc(Nc2cc(C(=O)NC3=C(C)C=CCC3F)ccn2)nc(N2CCN(C)CC2)n1.

What is the InChIKey of 2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-(6-fluoro-2-methylcyclohexa-1,3-dien-1-yl)pyridine-4-carboxamide?

The InChIKey is KQMJHLFPTVZNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN8O/c1-4-18-26-22(30-23(28-18)32-12-10-31(3)11-13-32)27-19-14-16(8-9-25-19)21(33)29-20-15(2)6-5-7-17(20)24/h5-6,8-9,14,17H,4,7,10-13H2,1-3H3,(H,29,33)(H,25,26,27,28,30).

What are the key properties of 2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-(6-fluoro-2-methylcyclohexa-1,3-dien-1-yl)pyridine-4-carboxamide?

2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-(6-fluoro-2-methylcyclohexa-1,3-dien-1-yl)pyridine-4-carboxamide has a molecular weight of 452.54 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-(6-fluoro-2-methylcyclohexa-1,3-dien-1-yl)pyridine-4-carboxamide is sourced from PubChem (CID 91359760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).