N-(2-chloro-6-methylphenyl)-6-[[4-(3,4-difluorophenyl)-6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyridine-3-carboxamide

C28H27ClF2N8O2 — CID 70815459

About N-(2-chloro-6-methylphenyl)-6-[[4-(3,4-difluorophenyl)-6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyridine-3-carboxamide

N-(2-chloro-6-methylphenyl)-6-[[4-(3,4-difluorophenyl)-6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyridine-3-carboxamide (PubChem CID 70815459) has the molecular formula C28H27ClF2N8O2 and a molecular weight of 581.03 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-6-[[4-(3,4-difluorophenyl)-6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-(2-chloro-6-methylphenyl)-6-[[4-(3,4-difluorophenyl)-6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyridine-3-carboxamide
• PubChem CID: 70815459
• Molecular Formula: C28H27ClF2N8O2
• Molecular Weight: 581.03 g/mol
• Exact Mass: 580.19
• IUPAC Name: N-(2-chloro-6-methylphenyl)-6-[[4-(3,4-difluorophenyl)-6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyridine-3-carboxamide
• SMILES: Cc1cccc(Cl)c1NC(=O)c1ccc(Nc2nc(-c3ccc(F)c(F)c3)nc(N3CCN(CCO)CC3)n2)nc1
• InChI: InChI=1S/C28H27ClF2N8O2/c1-17-3-2-4-20(29)24(17)34-26(41)19-6-8-23(32-16-19)33-27-35-25(18-5-7-21(30)22(31)15-18)36-28(37-27)39-11-9-38(10-12-39)13-14-40/h2-8,15-16,40H,9-14H2,1H3,(H,34,41)(H,32,33,35,36,37)
• InChIKey: UWBGGKLMJWIUMS-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 119.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.03
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-6-[[4-(3,4-difluorophenyl)-6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyridine-3-carboxamide?

The IUPAC name of N-(2-chloro-6-methylphenyl)-6-[[4-(3,4-difluorophenyl)-6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyridine-3-carboxamide (CID 70815459) is N-(2-chloro-6-methylphenyl)-6-[[4-(3,4-difluorophenyl)-6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyridine-3-carboxamide.

What is the SMILES notation for N-(2-chloro-6-methylphenyl)-6-[[4-(3,4-difluorophenyl)-6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyridine-3-carboxamide?

The canonical SMILES for N-(2-chloro-6-methylphenyl)-6-[[4-(3,4-difluorophenyl)-6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyridine-3-carboxamide is Cc1cccc(Cl)c1NC(=O)c1ccc(Nc2nc(-c3ccc(F)c(F)c3)nc(N3CCN(CCO)CC3)n2)nc1.

What is the InChIKey of N-(2-chloro-6-methylphenyl)-6-[[4-(3,4-difluorophenyl)-6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyridine-3-carboxamide?

The InChIKey is UWBGGKLMJWIUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClF2N8O2/c1-17-3-2-4-20(29)24(17)34-26(41)19-6-8-23(32-16-19)33-27-35-25(18-5-7-21(30)22(31)15-18)36-28(37-27)39-11-9-38(10-12-39)13-14-40/h2-8,15-16,40H,9-14H2,1H3,(H,34,41)(H,32,33,35,36,37).

What are the key properties of N-(2-chloro-6-methylphenyl)-6-[[4-(3,4-difluorophenyl)-6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyridine-3-carboxamide?

N-(2-chloro-6-methylphenyl)-6-[[4-(3,4-difluorophenyl)-6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyridine-3-carboxamide has a molecular weight of 581.03 g/mol, XLogP of 4.28, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-6-methylphenyl)-6-[[4-(3,4-difluorophenyl)-6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 70815459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).