N-[(1E,3E)-1,4-diamino-3-[3-[1-(azetidin-3-yl)pyrazol-4-yl]-2-methoxyanilino]-5-(methylamino)-5-oxopenta-1,3-dienyl]cyclopropanecarboxamide

C23H30N8O3 — CID 167486101

About N-[(1E,3E)-1,4-diamino-3-[3-[1-(azetidin-3-yl)pyrazol-4-yl]-2-methoxyanilino]-5-(methylamino)-5-oxopenta-1,3-dienyl]cyclopropanecarboxamide

N-[(1E,3E)-1,4-diamino-3-[3-[1-(azetidin-3-yl)pyrazol-4-yl]-2-methoxyanilino]-5-(methylamino)-5-oxopenta-1,3-dienyl]cyclopropanecarboxamide (PubChem CID 167486101) has the molecular formula C23H30N8O3 and a molecular weight of 466.55 g/mol. Its IUPAC name is N-[(1E,3E)-1,4-diamino-3-[3-[1-(azetidin-3-yl)pyrazol-4-yl]-2-methoxyanilino]-5-(methylamino)-5-oxopenta-1,3-dienyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[(1E,3E)-1,4-diamino-3-[3-[1-(azetidin-3-yl)pyrazol-4-yl]-2-methoxyanilino]-5-(methylamino)-5-oxopenta-1,3-dienyl]cyclopropanecarboxamide
• PubChem CID: 167486101
• Molecular Formula: C23H30N8O3
• Molecular Weight: 466.55 g/mol
• Exact Mass: 466.24
• IUPAC Name: N-[(1E,3E)-1,4-diamino-3-[3-[1-(azetidin-3-yl)pyrazol-4-yl]-2-methoxyanilino]-5-(methylamino)-5-oxopenta-1,3-dienyl]cyclopropanecarboxamide
• SMILES: CNC(=O)/C(N)=C(/C=C(\N)NC(=O)C1CC1)Nc1cccc(-c2cnn(C3CNC3)c2)c1OC
• InChI: InChI=1S/C23H30N8O3/c1-26-23(33)20(25)18(8-19(24)30-22(32)13-6-7-13)29-17-5-3-4-16(21(17)34-2)14-9-28-31(12-14)15-10-27-11-15/h3-5,8-9,12-13,15,27,29H,6-7,10-11,24-25H2,1-2H3,(H,26,33)(H,30,32)/b19-8+,20-18+
• InChIKey: RYHDANXLIDLQIB-GJCOXQPJSA-N
• XLogP: 0.36
• TPSA: 161.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.55
LogP ≤ 5	0.36
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1E,3E)-1,4-diamino-3-[3-[1-(azetidin-3-yl)pyrazol-4-yl]-2-methoxyanilino]-5-(methylamino)-5-oxopenta-1,3-dienyl]cyclopropanecarboxamide?

The IUPAC name of N-[(1E,3E)-1,4-diamino-3-[3-[1-(azetidin-3-yl)pyrazol-4-yl]-2-methoxyanilino]-5-(methylamino)-5-oxopenta-1,3-dienyl]cyclopropanecarboxamide (CID 167486101) is N-[(1E,3E)-1,4-diamino-3-[3-[1-(azetidin-3-yl)pyrazol-4-yl]-2-methoxyanilino]-5-(methylamino)-5-oxopenta-1,3-dienyl]cyclopropanecarboxamide.

What is the SMILES notation for N-[(1E,3E)-1,4-diamino-3-[3-[1-(azetidin-3-yl)pyrazol-4-yl]-2-methoxyanilino]-5-(methylamino)-5-oxopenta-1,3-dienyl]cyclopropanecarboxamide?

The canonical SMILES for N-[(1E,3E)-1,4-diamino-3-[3-[1-(azetidin-3-yl)pyrazol-4-yl]-2-methoxyanilino]-5-(methylamino)-5-oxopenta-1,3-dienyl]cyclopropanecarboxamide is CNC(=O)/C(N)=C(/C=C(\N)NC(=O)C1CC1)Nc1cccc(-c2cnn(C3CNC3)c2)c1OC.

What is the InChIKey of N-[(1E,3E)-1,4-diamino-3-[3-[1-(azetidin-3-yl)pyrazol-4-yl]-2-methoxyanilino]-5-(methylamino)-5-oxopenta-1,3-dienyl]cyclopropanecarboxamide?

The InChIKey is RYHDANXLIDLQIB-GJCOXQPJSA-N. The full InChI is InChI=1S/C23H30N8O3/c1-26-23(33)20(25)18(8-19(24)30-22(32)13-6-7-13)29-17-5-3-4-16(21(17)34-2)14-9-28-31(12-14)15-10-27-11-15/h3-5,8-9,12-13,15,27,29H,6-7,10-11,24-25H2,1-2H3,(H,26,33)(H,30,32)/b19-8+,20-18+.

What are the key properties of N-[(1E,3E)-1,4-diamino-3-[3-[1-(azetidin-3-yl)pyrazol-4-yl]-2-methoxyanilino]-5-(methylamino)-5-oxopenta-1,3-dienyl]cyclopropanecarboxamide?

N-[(1E,3E)-1,4-diamino-3-[3-[1-(azetidin-3-yl)pyrazol-4-yl]-2-methoxyanilino]-5-(methylamino)-5-oxopenta-1,3-dienyl]cyclopropanecarboxamide has a molecular weight of 466.55 g/mol, XLogP of 0.36, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1E,3E)-1,4-diamino-3-[3-[1-(azetidin-3-yl)pyrazol-4-yl]-2-methoxyanilino]-5-(methylamino)-5-oxopenta-1,3-dienyl]cyclopropanecarboxamide is sourced from PubChem (CID 167486101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).