N-[3-[1-[[5-[(E)-but-1-enyl]-6-(methylamino)pyrazin-2-yl]amino]ethyl]phenyl]-5-chloropyridine-3-carboxamide

C23H25ClN6O — CID 155749909

About N-[3-[1-[[5-[(E)-but-1-enyl]-6-(methylamino)pyrazin-2-yl]amino]ethyl]phenyl]-5-chloropyridine-3-carboxamide

N-[3-[1-[[5-[(E)-but-1-enyl]-6-(methylamino)pyrazin-2-yl]amino]ethyl]phenyl]-5-chloropyridine-3-carboxamide (PubChem CID 155749909) has the molecular formula C23H25ClN6O and a molecular weight of 436.95 g/mol. Its IUPAC name is N-[3-[1-[[5-[(E)-but-1-enyl]-6-(methylamino)pyrazin-2-yl]amino]ethyl]phenyl]-5-chloropyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[1-[[5-[(E)-but-1-enyl]-6-(methylamino)pyrazin-2-yl]amino]ethyl]phenyl]-5-chloropyridine-3-carboxamide
• PubChem CID: 155749909
• Molecular Formula: C23H25ClN6O
• Molecular Weight: 436.95 g/mol
• Exact Mass: 436.18
• IUPAC Name: N-[3-[1-[[5-[(E)-but-1-enyl]-6-(methylamino)pyrazin-2-yl]amino]ethyl]phenyl]-5-chloropyridine-3-carboxamide
• SMILES: CC/C=C/c1ncc(NC(C)c2cccc(NC(=O)c3cncc(Cl)c3)c2)nc1NC
• InChI: InChI=1S/C23H25ClN6O/c1-4-5-9-20-22(25-3)30-21(14-27-20)28-15(2)16-7-6-8-19(11-16)29-23(31)17-10-18(24)13-26-12-17/h5-15H,4H2,1-3H3,(H,29,31)(H2,25,28,30)/b9-5+
• InChIKey: CFJRAXXKRAKWMY-WEVVVXLNSA-N
• XLogP: 5.42
• TPSA: 91.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.95
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[[5-[(E)-but-1-enyl]-6-(methylamino)pyrazin-2-yl]amino]ethyl]phenyl]-5-chloropyridine-3-carboxamide?

The IUPAC name of N-[3-[1-[[5-[(E)-but-1-enyl]-6-(methylamino)pyrazin-2-yl]amino]ethyl]phenyl]-5-chloropyridine-3-carboxamide (CID 155749909) is N-[3-[1-[[5-[(E)-but-1-enyl]-6-(methylamino)pyrazin-2-yl]amino]ethyl]phenyl]-5-chloropyridine-3-carboxamide.

What is the SMILES notation for N-[3-[1-[[5-[(E)-but-1-enyl]-6-(methylamino)pyrazin-2-yl]amino]ethyl]phenyl]-5-chloropyridine-3-carboxamide?

The canonical SMILES for N-[3-[1-[[5-[(E)-but-1-enyl]-6-(methylamino)pyrazin-2-yl]amino]ethyl]phenyl]-5-chloropyridine-3-carboxamide is CC/C=C/c1ncc(NC(C)c2cccc(NC(=O)c3cncc(Cl)c3)c2)nc1NC.

What is the InChIKey of N-[3-[1-[[5-[(E)-but-1-enyl]-6-(methylamino)pyrazin-2-yl]amino]ethyl]phenyl]-5-chloropyridine-3-carboxamide?

The InChIKey is CFJRAXXKRAKWMY-WEVVVXLNSA-N. The full InChI is InChI=1S/C23H25ClN6O/c1-4-5-9-20-22(25-3)30-21(14-27-20)28-15(2)16-7-6-8-19(11-16)29-23(31)17-10-18(24)13-26-12-17/h5-15H,4H2,1-3H3,(H,29,31)(H2,25,28,30)/b9-5+.

What are the key properties of N-[3-[1-[[5-[(E)-but-1-enyl]-6-(methylamino)pyrazin-2-yl]amino]ethyl]phenyl]-5-chloropyridine-3-carboxamide?

N-[3-[1-[[5-[(E)-but-1-enyl]-6-(methylamino)pyrazin-2-yl]amino]ethyl]phenyl]-5-chloropyridine-3-carboxamide has a molecular weight of 436.95 g/mol, XLogP of 5.42, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[[5-[(E)-but-1-enyl]-6-(methylamino)pyrazin-2-yl]amino]ethyl]phenyl]-5-chloropyridine-3-carboxamide is sourced from PubChem (CID 155749909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).