4-(cyclopropylamino)-N-[5-[[3-[3-(dimethylamino)propylamino]-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]thieno[3,2-d]pyrimidine-7-carboxamide

C30H32F3N7O2S — CID 53345849

About 4-(cyclopropylamino)-N-[5-[[3-[3-(dimethylamino)propylamino]-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]thieno[3,2-d]pyrimidine-7-carboxamide

4-(cyclopropylamino)-N-[5-[[3-[3-(dimethylamino)propylamino]-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]thieno[3,2-d]pyrimidine-7-carboxamide (PubChem CID 53345849) has the molecular formula C30H32F3N7O2S and a molecular weight of 611.69 g/mol. Its IUPAC name is 4-(cyclopropylamino)-N-[5-[[3-[3-(dimethylamino)propylamino]-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]thieno[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: 4-(cyclopropylamino)-N-[5-[[3-[3-(dimethylamino)propylamino]-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]thieno[3,2-d]pyrimidine-7-carboxamide
• PubChem CID: 53345849
• Molecular Formula: C30H32F3N7O2S
• Molecular Weight: 611.69 g/mol
• Exact Mass: 611.23
• IUPAC Name: 4-(cyclopropylamino)-N-[5-[[3-[3-(dimethylamino)propylamino]-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]thieno[3,2-d]pyrimidine-7-carboxamide
• SMILES: Cc1ccc(NC(=O)c2cc(NCCCN(C)C)cc(C(F)(F)F)c2)cc1NC(=O)c1csc2c(NC3CC3)ncnc12
• InChI: InChI=1S/C30H32F3N7O2S/c1-17-5-6-21(38-28(41)18-11-19(30(31,32)33)13-22(12-18)34-9-4-10-40(2)3)14-24(17)39-29(42)23-15-43-26-25(23)35-16-36-27(26)37-20-7-8-20/h5-6,11-16,20,34H,4,7-10H2,1-3H3,(H,38,41)(H,39,42)(H,35,36,37)
• InChIKey: TUCBVOYMYDQKDF-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 111.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.69
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylamino)-N-[5-[[3-[3-(dimethylamino)propylamino]-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]thieno[3,2-d]pyrimidine-7-carboxamide?

The IUPAC name of 4-(cyclopropylamino)-N-[5-[[3-[3-(dimethylamino)propylamino]-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]thieno[3,2-d]pyrimidine-7-carboxamide (CID 53345849) is 4-(cyclopropylamino)-N-[5-[[3-[3-(dimethylamino)propylamino]-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]thieno[3,2-d]pyrimidine-7-carboxamide.

What is the SMILES notation for 4-(cyclopropylamino)-N-[5-[[3-[3-(dimethylamino)propylamino]-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]thieno[3,2-d]pyrimidine-7-carboxamide?

The canonical SMILES for 4-(cyclopropylamino)-N-[5-[[3-[3-(dimethylamino)propylamino]-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]thieno[3,2-d]pyrimidine-7-carboxamide is Cc1ccc(NC(=O)c2cc(NCCCN(C)C)cc(C(F)(F)F)c2)cc1NC(=O)c1csc2c(NC3CC3)ncnc12.

What is the InChIKey of 4-(cyclopropylamino)-N-[5-[[3-[3-(dimethylamino)propylamino]-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]thieno[3,2-d]pyrimidine-7-carboxamide?

The InChIKey is TUCBVOYMYDQKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N7O2S/c1-17-5-6-21(38-28(41)18-11-19(30(31,32)33)13-22(12-18)34-9-4-10-40(2)3)14-24(17)39-29(42)23-15-43-26-25(23)35-16-36-27(26)37-20-7-8-20/h5-6,11-16,20,34H,4,7-10H2,1-3H3,(H,38,41)(H,39,42)(H,35,36,37).

What are the key properties of 4-(cyclopropylamino)-N-[5-[[3-[3-(dimethylamino)propylamino]-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]thieno[3,2-d]pyrimidine-7-carboxamide?

4-(cyclopropylamino)-N-[5-[[3-[3-(dimethylamino)propylamino]-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]thieno[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 611.69 g/mol, XLogP of 6.46, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(cyclopropylamino)-N-[5-[[3-[3-(dimethylamino)propylamino]-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]thieno[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 53345849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).