4-[(1E,3Z)-1,4-diamino-4-[5-[[2-(2-methoxypropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]buta-1,3-dien-2-yl]-N-methylpyridine-2-carboxamide

C28H32N6O3 — CID 168930652

About 4-[(1E,3Z)-1,4-diamino-4-[5-[[2-(2-methoxypropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]buta-1,3-dien-2-yl]-N-methylpyridine-2-carboxamide

4-[(1E,3Z)-1,4-diamino-4-[5-[[2-(2-methoxypropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]buta-1,3-dien-2-yl]-N-methylpyridine-2-carboxamide (PubChem CID 168930652) has the molecular formula C28H32N6O3 and a molecular weight of 500.60 g/mol. Its IUPAC name is 4-[(1E,3Z)-1,4-diamino-4-[5-[[2-(2-methoxypropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]buta-1,3-dien-2-yl]-N-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[(1E,3Z)-1,4-diamino-4-[5-[[2-(2-methoxypropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]buta-1,3-dien-2-yl]-N-methylpyridine-2-carboxamide
• PubChem CID: 168930652
• Molecular Formula: C28H32N6O3
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.25
• IUPAC Name: 4-[(1E,3Z)-1,4-diamino-4-[5-[[2-(2-methoxypropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]buta-1,3-dien-2-yl]-N-methylpyridine-2-carboxamide
• SMILES: CNC(=O)c1cc(C(/C=C(\N)c2cc(NC(=O)c3ccnc(C(C)(C)OC)c3)ccc2C)=C/N)ccn1
• InChI: InChI=1S/C28H32N6O3/c1-17-6-7-21(34-26(35)19-9-11-33-25(14-19)28(2,3)37-5)15-22(17)23(30)12-20(16-29)18-8-10-32-24(13-18)27(36)31-4/h6-16H,29-30H2,1-5H3,(H,31,36)(H,34,35)/b20-16+,23-12-
• InChIKey: CMLBEMIGWXXOKZ-WTQYWESVSA-N
• XLogP: 3.58
• TPSA: 145.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(1E,3Z)-1,4-diamino-4-[5-[[2-(2-methoxypropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]buta-1,3-dien-2-yl]-N-methylpyridine-2-carboxamide?

The IUPAC name of 4-[(1E,3Z)-1,4-diamino-4-[5-[[2-(2-methoxypropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]buta-1,3-dien-2-yl]-N-methylpyridine-2-carboxamide (CID 168930652) is 4-[(1E,3Z)-1,4-diamino-4-[5-[[2-(2-methoxypropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]buta-1,3-dien-2-yl]-N-methylpyridine-2-carboxamide.

What is the SMILES notation for 4-[(1E,3Z)-1,4-diamino-4-[5-[[2-(2-methoxypropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]buta-1,3-dien-2-yl]-N-methylpyridine-2-carboxamide?

The canonical SMILES for 4-[(1E,3Z)-1,4-diamino-4-[5-[[2-(2-methoxypropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]buta-1,3-dien-2-yl]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(C(/C=C(\N)c2cc(NC(=O)c3ccnc(C(C)(C)OC)c3)ccc2C)=C/N)ccn1.

What is the InChIKey of 4-[(1E,3Z)-1,4-diamino-4-[5-[[2-(2-methoxypropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]buta-1,3-dien-2-yl]-N-methylpyridine-2-carboxamide?

The InChIKey is CMLBEMIGWXXOKZ-WTQYWESVSA-N. The full InChI is InChI=1S/C28H32N6O3/c1-17-6-7-21(34-26(35)19-9-11-33-25(14-19)28(2,3)37-5)15-22(17)23(30)12-20(16-29)18-8-10-32-24(13-18)27(36)31-4/h6-16H,29-30H2,1-5H3,(H,31,36)(H,34,35)/b20-16+,23-12-.

What are the key properties of 4-[(1E,3Z)-1,4-diamino-4-[5-[[2-(2-methoxypropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]buta-1,3-dien-2-yl]-N-methylpyridine-2-carboxamide?

4-[(1E,3Z)-1,4-diamino-4-[5-[[2-(2-methoxypropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]buta-1,3-dien-2-yl]-N-methylpyridine-2-carboxamide has a molecular weight of 500.60 g/mol, XLogP of 3.58, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1E,3Z)-1,4-diamino-4-[5-[[2-(2-methoxypropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]buta-1,3-dien-2-yl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 168930652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).