N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-N,2-dimethylpropanamide

C30H40N8O2 — CID 118618179

About N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-N,2-dimethylpropanamide

N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-N,2-dimethylpropanamide (PubChem CID 118618179) has the molecular formula C30H40N8O2 and a molecular weight of 544.70 g/mol. Its IUPAC name is N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-N,2-dimethylpropanamide.

Molecular Properties

• Compound Name: N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-N,2-dimethylpropanamide
• PubChem CID: 118618179
• Molecular Formula: C30H40N8O2
• Molecular Weight: 544.70 g/mol
• Exact Mass: 544.33
• IUPAC Name: N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-N,2-dimethylpropanamide
• SMILES: COc1cc(N(C)CCN(C)C)c(N)cc1Nc1ncc(N(C)C(=O)C(C)C)c(-c2cn(C)c3ccccc23)n1
• InChI: InChI=1S/C30H40N8O2/c1-19(2)29(39)38(7)26-17-32-30(34-28(26)21-18-37(6)24-12-10-9-11-20(21)24)33-23-15-22(31)25(16-27(23)40-8)36(5)14-13-35(3)4/h9-12,15-19H,13-14,31H2,1-8H3,(H,32,33,34)
• InChIKey: CKZJBEFUQGNZOL-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 104.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.70
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-N,2-dimethylpropanamide?

The IUPAC name of N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-N,2-dimethylpropanamide (CID 118618179) is N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-N,2-dimethylpropanamide.

What is the SMILES notation for N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-N,2-dimethylpropanamide?

The canonical SMILES for N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-N,2-dimethylpropanamide is COc1cc(N(C)CCN(C)C)c(N)cc1Nc1ncc(N(C)C(=O)C(C)C)c(-c2cn(C)c3ccccc23)n1.

What is the InChIKey of N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-N,2-dimethylpropanamide?

The InChIKey is CKZJBEFUQGNZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N8O2/c1-19(2)29(39)38(7)26-17-32-30(34-28(26)21-18-37(6)24-12-10-9-11-20(21)24)33-23-15-22(31)25(16-27(23)40-8)36(5)14-13-35(3)4/h9-12,15-19H,13-14,31H2,1-8H3,(H,32,33,34).

What are the key properties of N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-N,2-dimethylpropanamide?

N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-N,2-dimethylpropanamide has a molecular weight of 544.70 g/mol, XLogP of 4.59, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-N,2-dimethylpropanamide is sourced from PubChem (CID 118618179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).