2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(2-cyano-1-methyl-6-propan-2-ylindol-4-yl)pyrimidine-5-carboxylic acid

C30H36N8O3 — CID 175779676

About 2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(2-cyano-1-methyl-6-propan-2-ylindol-4-yl)pyrimidine-5-carboxylic acid

2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(2-cyano-1-methyl-6-propan-2-ylindol-4-yl)pyrimidine-5-carboxylic acid (PubChem CID 175779676) has the molecular formula C30H36N8O3 and a molecular weight of 556.67 g/mol. Its IUPAC name is 2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(2-cyano-1-methyl-6-propan-2-ylindol-4-yl)pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(2-cyano-1-methyl-6-propan-2-ylindol-4-yl)pyrimidine-5-carboxylic acid
• PubChem CID: 175779676
• Molecular Formula: C30H36N8O3
• Molecular Weight: 556.67 g/mol
• Exact Mass: 556.29
• IUPAC Name: 2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(2-cyano-1-methyl-6-propan-2-ylindol-4-yl)pyrimidine-5-carboxylic acid
• SMILES: COc1cc(N(C)CCN(C)C)c(N)cc1Nc1ncc(C(=O)O)c(-c2cc(C(C)C)cc3c2cc(C#N)n3C)n1
• InChI: InChI=1S/C30H36N8O3/c1-17(2)18-10-21(20-12-19(15-31)38(6)25(20)11-18)28-22(29(39)40)16-33-30(35-28)34-24-13-23(32)26(14-27(24)41-7)37(5)9-8-36(3)4/h10-14,16-17H,8-9,32H2,1-7H3,(H,39,40)(H,33,34,35)
• InChIKey: ZGEWDVCIHVPBIB-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 145.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.67
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	3
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 2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(2-cyano-1-methyl-6-propan-2-ylindol-4-yl)pyrimidine-5-carboxylic acid?

The IUPAC name of 2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(2-cyano-1-methyl-6-propan-2-ylindol-4-yl)pyrimidine-5-carboxylic acid (CID 175779676) is 2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(2-cyano-1-methyl-6-propan-2-ylindol-4-yl)pyrimidine-5-carboxylic acid.

What is the SMILES notation for 2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(2-cyano-1-methyl-6-propan-2-ylindol-4-yl)pyrimidine-5-carboxylic acid?

The canonical SMILES for 2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(2-cyano-1-methyl-6-propan-2-ylindol-4-yl)pyrimidine-5-carboxylic acid is COc1cc(N(C)CCN(C)C)c(N)cc1Nc1ncc(C(=O)O)c(-c2cc(C(C)C)cc3c2cc(C#N)n3C)n1.

What is the InChIKey of 2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(2-cyano-1-methyl-6-propan-2-ylindol-4-yl)pyrimidine-5-carboxylic acid?

The InChIKey is ZGEWDVCIHVPBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N8O3/c1-17(2)18-10-21(20-12-19(15-31)38(6)25(20)11-18)28-22(29(39)40)16-33-30(35-28)34-24-13-23(32)26(14-27(24)41-7)37(5)9-8-36(3)4/h10-14,16-17H,8-9,32H2,1-7H3,(H,39,40)(H,33,34,35).

What are the key properties of 2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(2-cyano-1-methyl-6-propan-2-ylindol-4-yl)pyrimidine-5-carboxylic acid?

2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(2-cyano-1-methyl-6-propan-2-ylindol-4-yl)pyrimidine-5-carboxylic acid has a molecular weight of 556.67 g/mol, XLogP of 4.66, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(2-cyano-1-methyl-6-propan-2-ylindol-4-yl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 175779676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).