propyl 3-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]-1-methylindole-2-carboxylate

C29H37N7O3 — CID 130217940

About propyl 3-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]-1-methylindole-2-carboxylate

propyl 3-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]-1-methylindole-2-carboxylate (PubChem CID 130217940) has the molecular formula C29H37N7O3 and a molecular weight of 531.66 g/mol. Its IUPAC name is propyl 3-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]-1-methylindole-2-carboxylate.

Molecular Properties

• Compound Name: propyl 3-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]-1-methylindole-2-carboxylate
• PubChem CID: 130217940
• Molecular Formula: C29H37N7O3
• Molecular Weight: 531.66 g/mol
• Exact Mass: 531.30
• IUPAC Name: propyl 3-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]-1-methylindole-2-carboxylate
• SMILES: CCCOC(=O)c1c(-c2ccnc(Nc3cc(N)c(N(C)CCN(C)C)cc3OC)n2)c2ccccc2n1C
• InChI: InChI=1S/C29H37N7O3/c1-7-16-39-28(37)27-26(19-10-8-9-11-23(19)36(27)5)21-12-13-31-29(32-21)33-22-17-20(30)24(18-25(22)38-6)35(4)15-14-34(2)3/h8-13,17-18H,7,14-16,30H2,1-6H3,(H,31,32,33)
• InChIKey: WTWFRRLCNYAACX-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 110.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.66
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of propyl 3-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]-1-methylindole-2-carboxylate (CID 130217940) is propyl 3-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]-1-methylindole-2-carboxylate.

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

The canonical SMILES for propyl 3-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]-1-methylindole-2-carboxylate is CCCOC(=O)c1c(-c2ccnc(Nc3cc(N)c(N(C)CCN(C)C)cc3OC)n2)c2ccccc2n1C.

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

The InChIKey is WTWFRRLCNYAACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N7O3/c1-7-16-39-28(37)27-26(19-10-8-9-11-23(19)36(27)5)21-12-13-31-29(32-21)33-22-17-20(30)24(18-25(22)38-6)35(4)15-14-34(2)3/h8-13,17-18H,7,14-16,30H2,1-6H3,(H,31,32,33).

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

propyl 3-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]-1-methylindole-2-carboxylate has a molecular weight of 531.66 g/mol, XLogP of 4.53, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 3-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]-1-methylindole-2-carboxylate is sourced from PubChem (CID 130217940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).