propyl 2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(7-cyclopropyl-1-methoxyindol-3-yl)pyrimidine-5-carboxylate

C32H41N7O4 — CID 167247312

About propyl 2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(7-cyclopropyl-1-methoxyindol-3-yl)pyrimidine-5-carboxylate

propyl 2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(7-cyclopropyl-1-methoxyindol-3-yl)pyrimidine-5-carboxylate (PubChem CID 167247312) has the molecular formula C32H41N7O4 and a molecular weight of 587.73 g/mol. Its IUPAC name is propyl 2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(7-cyclopropyl-1-methoxyindol-3-yl)pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: propyl 2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(7-cyclopropyl-1-methoxyindol-3-yl)pyrimidine-5-carboxylate
• PubChem CID: 167247312
• Molecular Formula: C32H41N7O4
• Molecular Weight: 587.73 g/mol
• Exact Mass: 587.32
• IUPAC Name: propyl 2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(7-cyclopropyl-1-methoxyindol-3-yl)pyrimidine-5-carboxylate
• SMILES: CCCOC(=O)c1cnc(Nc2cc(N)c(N(C)CCN(C)C)cc2OC)nc1-c1cn(OC)c2c(C3CC3)cccc12
• InChI: InChI=1S/C32H41N7O4/c1-7-15-43-31(40)23-18-34-32(35-26-16-25(33)27(17-28(26)41-5)38(4)14-13-37(2)3)36-29(23)24-19-39(42-6)30-21(20-11-12-20)9-8-10-22(24)30/h8-10,16-20H,7,11-15,33H2,1-6H3,(H,34,35,36)
• InChIKey: SFZVHRYLRVCPIQ-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 120.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.73
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propyl 2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(7-cyclopropyl-1-methoxyindol-3-yl)pyrimidine-5-carboxylate?

The IUPAC name of propyl 2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(7-cyclopropyl-1-methoxyindol-3-yl)pyrimidine-5-carboxylate (CID 167247312) is propyl 2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(7-cyclopropyl-1-methoxyindol-3-yl)pyrimidine-5-carboxylate.

What is the SMILES notation for propyl 2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(7-cyclopropyl-1-methoxyindol-3-yl)pyrimidine-5-carboxylate?

The canonical SMILES for propyl 2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(7-cyclopropyl-1-methoxyindol-3-yl)pyrimidine-5-carboxylate is CCCOC(=O)c1cnc(Nc2cc(N)c(N(C)CCN(C)C)cc2OC)nc1-c1cn(OC)c2c(C3CC3)cccc12.

What is the InChIKey of propyl 2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(7-cyclopropyl-1-methoxyindol-3-yl)pyrimidine-5-carboxylate?

The InChIKey is SFZVHRYLRVCPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N7O4/c1-7-15-43-31(40)23-18-34-32(35-26-16-25(33)27(17-28(26)41-5)38(4)14-13-37(2)3)36-29(23)24-19-39(42-6)30-21(20-11-12-20)9-8-10-22(24)30/h8-10,16-20H,7,11-15,33H2,1-6H3,(H,34,35,36).

What are the key properties of propyl 2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(7-cyclopropyl-1-methoxyindol-3-yl)pyrimidine-5-carboxylate?

propyl 2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(7-cyclopropyl-1-methoxyindol-3-yl)pyrimidine-5-carboxylate has a molecular weight of 587.73 g/mol, XLogP of 4.93, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(7-cyclopropyl-1-methoxyindol-3-yl)pyrimidine-5-carboxylate is sourced from PubChem (CID 167247312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).