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

C26H26N6O3 — CID 136948358

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

N-[3-[(1S)-1-[[6-[4-(hydroxyamino)-3-methoxyphenyl]pyrazin-2-yl]amino]ethyl]phenyl]-5-methylpyridine-3-carboxamide (PubChem CID 136948358) has the molecular formula C26H26N6O3 and a molecular weight of 470.53 g/mol. Its IUPAC name is N-[3-[(1S)-1-[[6-[4-(hydroxyamino)-3-methoxyphenyl]pyrazin-2-yl]amino]ethyl]phenyl]-5-methylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(1S)-1-[[6-[4-(hydroxyamino)-3-methoxyphenyl]pyrazin-2-yl]amino]ethyl]phenyl]-5-methylpyridine-3-carboxamide
• PubChem CID: 136948358
• Molecular Formula: C26H26N6O3
• Molecular Weight: 470.53 g/mol
• Exact Mass: 470.21
• IUPAC Name: N-[3-[(1S)-1-[[6-[4-(hydroxyamino)-3-methoxyphenyl]pyrazin-2-yl]amino]ethyl]phenyl]-5-methylpyridine-3-carboxamide
• SMILES: COc1cc(-c2cncc(N[C@@H](C)c3cccc(NC(=O)c4cncc(C)c4)c3)n2)ccc1NO
• InChI: InChI=1S/C26H26N6O3/c1-16-9-20(13-27-12-16)26(33)30-21-6-4-5-18(10-21)17(2)29-25-15-28-14-23(31-25)19-7-8-22(32-34)24(11-19)35-3/h4-15,17,32,34H,1-3H3,(H,29,31)(H,30,33)/t17-/m0/s1
• InChIKey: HOUJVGCEDBRFKE-KRWDZBQOSA-N
• XLogP: 5.08
• TPSA: 121.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.53
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[3-[(1S)-1-[[6-[4-(hydroxyamino)-3-methoxyphenyl]pyrazin-2-yl]amino]ethyl]phenyl]-5-methylpyridine-3-carboxamide (CID 136948358) is N-[3-[(1S)-1-[[6-[4-(hydroxyamino)-3-methoxyphenyl]pyrazin-2-yl]amino]ethyl]phenyl]-5-methylpyridine-3-carboxamide.

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

The canonical SMILES for N-[3-[(1S)-1-[[6-[4-(hydroxyamino)-3-methoxyphenyl]pyrazin-2-yl]amino]ethyl]phenyl]-5-methylpyridine-3-carboxamide is COc1cc(-c2cncc(N[C@@H](C)c3cccc(NC(=O)c4cncc(C)c4)c3)n2)ccc1NO.

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

The InChIKey is HOUJVGCEDBRFKE-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H26N6O3/c1-16-9-20(13-27-12-16)26(33)30-21-6-4-5-18(10-21)17(2)29-25-15-28-14-23(31-25)19-7-8-22(32-34)24(11-19)35-3/h4-15,17,32,34H,1-3H3,(H,29,31)(H,30,33)/t17-/m0/s1.

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

N-[3-[(1S)-1-[[6-[4-(hydroxyamino)-3-methoxyphenyl]pyrazin-2-yl]amino]ethyl]phenyl]-5-methylpyridine-3-carboxamide has a molecular weight of 470.53 g/mol, XLogP of 5.08, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(1S)-1-[[6-[4-(hydroxyamino)-3-methoxyphenyl]pyrazin-2-yl]amino]ethyl]phenyl]-5-methylpyridine-3-carboxamide is sourced from PubChem (CID 136948358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).