N-[3-[1-[[6-[4-(2-cyanopyrimidin-5-yl)-3-methoxyphenyl]pyrazin-2-yl]amino]ethyl]phenyl]-5-methylpyridine-3-carboxamide

C31H26N8O2 — CID 123923818

About N-[3-[1-[[6-[4-(2-cyanopyrimidin-5-yl)-3-methoxyphenyl]pyrazin-2-yl]amino]ethyl]phenyl]-5-methylpyridine-3-carboxamide

N-[3-[1-[[6-[4-(2-cyanopyrimidin-5-yl)-3-methoxyphenyl]pyrazin-2-yl]amino]ethyl]phenyl]-5-methylpyridine-3-carboxamide (PubChem CID 123923818) has the molecular formula C31H26N8O2 and a molecular weight of 542.60 g/mol. Its IUPAC name is N-[3-[1-[[6-[4-(2-cyanopyrimidin-5-yl)-3-methoxyphenyl]pyrazin-2-yl]amino]ethyl]phenyl]-5-methylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[1-[[6-[4-(2-cyanopyrimidin-5-yl)-3-methoxyphenyl]pyrazin-2-yl]amino]ethyl]phenyl]-5-methylpyridine-3-carboxamide
• PubChem CID: 123923818
• Molecular Formula: C31H26N8O2
• Molecular Weight: 542.60 g/mol
• Exact Mass: 542.22
• IUPAC Name: N-[3-[1-[[6-[4-(2-cyanopyrimidin-5-yl)-3-methoxyphenyl]pyrazin-2-yl]amino]ethyl]phenyl]-5-methylpyridine-3-carboxamide
• SMILES: COc1cc(-c2cncc(NC(C)c3cccc(NC(=O)c4cncc(C)c4)c3)n2)ccc1-c1cnc(C#N)nc1
• InChI: InChI=1S/C31H26N8O2/c1-19-9-23(14-33-13-19)31(40)38-25-6-4-5-21(10-25)20(2)37-30-18-34-17-27(39-30)22-7-8-26(28(11-22)41-3)24-15-35-29(12-32)36-16-24/h4-11,13-18,20H,1-3H3,(H,37,39)(H,38,40)
• InChIKey: SOJPHGUEEQSTDQ-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 138.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.60
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[[6-[4-(2-cyanopyrimidin-5-yl)-3-methoxyphenyl]pyrazin-2-yl]amino]ethyl]phenyl]-5-methylpyridine-3-carboxamide?

The IUPAC name of N-[3-[1-[[6-[4-(2-cyanopyrimidin-5-yl)-3-methoxyphenyl]pyrazin-2-yl]amino]ethyl]phenyl]-5-methylpyridine-3-carboxamide (CID 123923818) is N-[3-[1-[[6-[4-(2-cyanopyrimidin-5-yl)-3-methoxyphenyl]pyrazin-2-yl]amino]ethyl]phenyl]-5-methylpyridine-3-carboxamide.

What is the SMILES notation for N-[3-[1-[[6-[4-(2-cyanopyrimidin-5-yl)-3-methoxyphenyl]pyrazin-2-yl]amino]ethyl]phenyl]-5-methylpyridine-3-carboxamide?

The canonical SMILES for N-[3-[1-[[6-[4-(2-cyanopyrimidin-5-yl)-3-methoxyphenyl]pyrazin-2-yl]amino]ethyl]phenyl]-5-methylpyridine-3-carboxamide is COc1cc(-c2cncc(NC(C)c3cccc(NC(=O)c4cncc(C)c4)c3)n2)ccc1-c1cnc(C#N)nc1.

What is the InChIKey of N-[3-[1-[[6-[4-(2-cyanopyrimidin-5-yl)-3-methoxyphenyl]pyrazin-2-yl]amino]ethyl]phenyl]-5-methylpyridine-3-carboxamide?

The InChIKey is SOJPHGUEEQSTDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N8O2/c1-19-9-23(14-33-13-19)31(40)38-25-6-4-5-21(10-25)20(2)37-30-18-34-17-27(39-30)22-7-8-26(28(11-22)41-3)24-15-35-29(12-32)36-16-24/h4-11,13-18,20H,1-3H3,(H,37,39)(H,38,40).

What are the key properties of N-[3-[1-[[6-[4-(2-cyanopyrimidin-5-yl)-3-methoxyphenyl]pyrazin-2-yl]amino]ethyl]phenyl]-5-methylpyridine-3-carboxamide?

N-[3-[1-[[6-[4-(2-cyanopyrimidin-5-yl)-3-methoxyphenyl]pyrazin-2-yl]amino]ethyl]phenyl]-5-methylpyridine-3-carboxamide has a molecular weight of 542.60 g/mol, XLogP of 5.61, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[[6-[4-(2-cyanopyrimidin-5-yl)-3-methoxyphenyl]pyrazin-2-yl]amino]ethyl]phenyl]-5-methylpyridine-3-carboxamide is sourced from PubChem (CID 123923818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).