propan-2-yl 6-[4-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]-2-methoxyanilino]-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate

C25H30N8O3 — CID 139516124

About propan-2-yl 6-[4-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]-2-methoxyanilino]-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate

propan-2-yl 6-[4-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]-2-methoxyanilino]-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate (PubChem CID 139516124) has the molecular formula C25H30N8O3 and a molecular weight of 490.57 g/mol. Its IUPAC name is propan-2-yl 6-[4-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]-2-methoxyanilino]-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 6-[4-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]-2-methoxyanilino]-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate
• PubChem CID: 139516124
• Molecular Formula: C25H30N8O3
• Molecular Weight: 490.57 g/mol
• Exact Mass: 490.24
• IUPAC Name: propan-2-yl 6-[4-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]-2-methoxyanilino]-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate
• SMILES: COc1cc(/C(=C/N)N(C)N)ccc1Nc1cc2c(cn1)cc(-c1cnn(C)c1)n2C(=O)OC(C)C
• InChI: InChI=1S/C25H30N8O3/c1-15(2)36-25(34)33-20(18-13-29-31(3)14-18)8-17-12-28-24(10-21(17)33)30-19-7-6-16(9-23(19)35-5)22(11-26)32(4)27/h6-15H,26-27H2,1-5H3,(H,28,30)/b22-11-
• InChIKey: PXHROVILIJERTQ-JJFYIABZSA-N
• XLogP: 3.64
• TPSA: 138.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.57
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-[4-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]-2-methoxyanilino]-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate?

The IUPAC name of propan-2-yl 6-[4-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]-2-methoxyanilino]-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate (CID 139516124) is propan-2-yl 6-[4-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]-2-methoxyanilino]-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate.

What is the SMILES notation for propan-2-yl 6-[4-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]-2-methoxyanilino]-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate?

The canonical SMILES for propan-2-yl 6-[4-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]-2-methoxyanilino]-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate is COc1cc(/C(=C/N)N(C)N)ccc1Nc1cc2c(cn1)cc(-c1cnn(C)c1)n2C(=O)OC(C)C.

What is the InChIKey of propan-2-yl 6-[4-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]-2-methoxyanilino]-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate?

The InChIKey is PXHROVILIJERTQ-JJFYIABZSA-N. The full InChI is InChI=1S/C25H30N8O3/c1-15(2)36-25(34)33-20(18-13-29-31(3)14-18)8-17-12-28-24(10-21(17)33)30-19-7-6-16(9-23(19)35-5)22(11-26)32(4)27/h6-15H,26-27H2,1-5H3,(H,28,30)/b22-11-.

What are the key properties of propan-2-yl 6-[4-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]-2-methoxyanilino]-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate?

propan-2-yl 6-[4-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]-2-methoxyanilino]-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate has a molecular weight of 490.57 g/mol, XLogP of 3.64, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 6-[4-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]-2-methoxyanilino]-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate is sourced from PubChem (CID 139516124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).