5-[2-(7-amino-2,3-dimethylpyrido[3,4-b]pyrazin-8-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

C30H29F3N8O — CID 163486136

About 5-[2-(7-amino-2,3-dimethylpyrido[3,4-b]pyrazin-8-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

5-[2-(7-amino-2,3-dimethylpyrido[3,4-b]pyrazin-8-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (PubChem CID 163486136) has the molecular formula C30H29F3N8O and a molecular weight of 574.61 g/mol. Its IUPAC name is 5-[2-(7-amino-2,3-dimethylpyrido[3,4-b]pyrazin-8-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2-(7-amino-2,3-dimethylpyrido[3,4-b]pyrazin-8-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
• PubChem CID: 163486136
• Molecular Formula: C30H29F3N8O
• Molecular Weight: 574.61 g/mol
• Exact Mass: 574.24
• IUPAC Name: 5-[2-(7-amino-2,3-dimethylpyrido[3,4-b]pyrazin-8-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
• SMILES: Cc1nc2cnc(N)c(C#Cc3cncc(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)c3)c2nc1C
• InChI: InChI=1S/C30H29F3N8O/c1-18-19(2)38-27-24(28(34)36-16-26(27)37-18)7-4-20-12-22(15-35-14-20)29(42)39-23-6-5-21(25(13-23)30(31,32)33)17-41-10-8-40(3)9-11-41/h5-6,12-16H,8-11,17H2,1-3H3,(H2,34,36)(H,39,42)
• InChIKey: CIRVXAQNXXIGHE-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 113.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.61
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-(7-amino-2,3-dimethylpyrido[3,4-b]pyrazin-8-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?

The IUPAC name of 5-[2-(7-amino-2,3-dimethylpyrido[3,4-b]pyrazin-8-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (CID 163486136) is 5-[2-(7-amino-2,3-dimethylpyrido[3,4-b]pyrazin-8-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

What is the SMILES notation for 5-[2-(7-amino-2,3-dimethylpyrido[3,4-b]pyrazin-8-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?

The canonical SMILES for 5-[2-(7-amino-2,3-dimethylpyrido[3,4-b]pyrazin-8-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is Cc1nc2cnc(N)c(C#Cc3cncc(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)c3)c2nc1C.

What is the InChIKey of 5-[2-(7-amino-2,3-dimethylpyrido[3,4-b]pyrazin-8-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?

The InChIKey is CIRVXAQNXXIGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N8O/c1-18-19(2)38-27-24(28(34)36-16-26(27)37-18)7-4-20-12-22(15-35-14-20)29(42)39-23-6-5-21(25(13-23)30(31,32)33)17-41-10-8-40(3)9-11-41/h5-6,12-16H,8-11,17H2,1-3H3,(H2,34,36)(H,39,42).

What are the key properties of 5-[2-(7-amino-2,3-dimethylpyrido[3,4-b]pyrazin-8-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?

5-[2-(7-amino-2,3-dimethylpyrido[3,4-b]pyrazin-8-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 574.61 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(7-amino-2,3-dimethylpyrido[3,4-b]pyrazin-8-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 163486136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).