N-[3-(dimethylamino)propyl]-5-methyl-4-[[2-(oxan-4-yloxy)-6-(trifluoromethyl)-3-pyridinyl]amino]thieno[2,3-d]pyrimidine-6-carboxamide

C24H29F3N6O3S — CID 46182175

About N-[3-(dimethylamino)propyl]-5-methyl-4-[[2-(oxan-4-yloxy)-6-(trifluoromethyl)-3-pyridinyl]amino]thieno[2,3-d]pyrimidine-6-carboxamide

N-[3-(dimethylamino)propyl]-5-methyl-4-[[2-(oxan-4-yloxy)-6-(trifluoromethyl)-3-pyridinyl]amino]thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 46182175) has the molecular formula C24H29F3N6O3S and a molecular weight of 538.60 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-5-methyl-4-[[2-(oxan-4-yloxy)-6-(trifluoromethyl)-3-pyridinyl]amino]thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: N-[3-(dimethylamino)propyl]-5-methyl-4-[[2-(oxan-4-yloxy)-6-(trifluoromethyl)-3-pyridinyl]amino]thieno[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 46182175
• Molecular Formula: C24H29F3N6O3S
• Molecular Weight: 538.60 g/mol
• Exact Mass: 538.20
• IUPAC Name: N-[3-(dimethylamino)propyl]-5-methyl-4-[[2-(oxan-4-yloxy)-6-(trifluoromethyl)-3-pyridinyl]amino]thieno[2,3-d]pyrimidine-6-carboxamide
• SMILES: Cc1c(C(=O)NCCCN(C)C)sc2ncnc(Nc3ccc(C(F)(F)F)nc3OC3CCOCC3)c12
• InChI: InChI=1S/C24H29F3N6O3S/c1-14-18-20(29-13-30-23(18)37-19(14)21(34)28-9-4-10-33(2)3)31-16-5-6-17(24(25,26)27)32-22(16)36-15-7-11-35-12-8-15/h5-6,13,15H,4,7-12H2,1-3H3,(H,28,34)(H,29,30,31)
• InChIKey: IEPPUFLBHOABDC-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 101.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.60
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-5-methyl-4-[[2-(oxan-4-yloxy)-6-(trifluoromethyl)-3-pyridinyl]amino]thieno[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of N-[3-(dimethylamino)propyl]-5-methyl-4-[[2-(oxan-4-yloxy)-6-(trifluoromethyl)-3-pyridinyl]amino]thieno[2,3-d]pyrimidine-6-carboxamide (CID 46182175) is N-[3-(dimethylamino)propyl]-5-methyl-4-[[2-(oxan-4-yloxy)-6-(trifluoromethyl)-3-pyridinyl]amino]thieno[2,3-d]pyrimidine-6-carboxamide.

What is the SMILES notation for N-[3-(dimethylamino)propyl]-5-methyl-4-[[2-(oxan-4-yloxy)-6-(trifluoromethyl)-3-pyridinyl]amino]thieno[2,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for N-[3-(dimethylamino)propyl]-5-methyl-4-[[2-(oxan-4-yloxy)-6-(trifluoromethyl)-3-pyridinyl]amino]thieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)NCCCN(C)C)sc2ncnc(Nc3ccc(C(F)(F)F)nc3OC3CCOCC3)c12.

What is the InChIKey of N-[3-(dimethylamino)propyl]-5-methyl-4-[[2-(oxan-4-yloxy)-6-(trifluoromethyl)-3-pyridinyl]amino]thieno[2,3-d]pyrimidine-6-carboxamide?

The InChIKey is IEPPUFLBHOABDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N6O3S/c1-14-18-20(29-13-30-23(18)37-19(14)21(34)28-9-4-10-33(2)3)31-16-5-6-17(24(25,26)27)32-22(16)36-15-7-11-35-12-8-15/h5-6,13,15H,4,7-12H2,1-3H3,(H,28,34)(H,29,30,31).

What are the key properties of N-[3-(dimethylamino)propyl]-5-methyl-4-[[2-(oxan-4-yloxy)-6-(trifluoromethyl)-3-pyridinyl]amino]thieno[2,3-d]pyrimidine-6-carboxamide?

N-[3-(dimethylamino)propyl]-5-methyl-4-[[2-(oxan-4-yloxy)-6-(trifluoromethyl)-3-pyridinyl]amino]thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 538.60 g/mol, XLogP of 4.40, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(dimethylamino)propyl]-5-methyl-4-[[2-(oxan-4-yloxy)-6-(trifluoromethyl)-3-pyridinyl]amino]thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 46182175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).