N-[3-(dimethylamino)propyl]-5-methyl-4-[[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]amino]thieno[2,3-d]pyrimidine-6-carboxamide

C21H25F3N6O2S — CID 58413273

About N-[3-(dimethylamino)propyl]-5-methyl-4-[[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]amino]thieno[2,3-d]pyrimidine-6-carboxamide

N-[3-(dimethylamino)propyl]-5-methyl-4-[[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]amino]thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 58413273) has the molecular formula C21H25F3N6O2S and a molecular weight of 482.53 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-5-methyl-4-[[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]amino]thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: N-[3-(dimethylamino)propyl]-5-methyl-4-[[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]amino]thieno[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 58413273
• Molecular Formula: C21H25F3N6O2S
• Molecular Weight: 482.53 g/mol
• Exact Mass: 482.17
• IUPAC Name: N-[3-(dimethylamino)propyl]-5-methyl-4-[[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]amino]thieno[2,3-d]pyrimidine-6-carboxamide
• SMILES: Cc1c(C(=O)NCCCN(C)C)sc2ncnc(Nc3cccnc3OC(C)C(F)(F)F)c12
• InChI: InChI=1S/C21H25F3N6O2S/c1-12-15-17(29-14-7-5-8-26-19(14)32-13(2)21(22,23)24)27-11-28-20(15)33-16(12)18(31)25-9-6-10-30(3)4/h5,7-8,11,13H,6,9-10H2,1-4H3,(H,25,31)(H,27,28,29)
• InChIKey: BSQFGMQKQPWJJG-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 92.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.53
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
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 N-[3-(dimethylamino)propyl]-5-methyl-4-[[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]amino]thieno[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of N-[3-(dimethylamino)propyl]-5-methyl-4-[[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]amino]thieno[2,3-d]pyrimidine-6-carboxamide (CID 58413273) is N-[3-(dimethylamino)propyl]-5-methyl-4-[[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]amino]thieno[2,3-d]pyrimidine-6-carboxamide.

What is the SMILES notation for N-[3-(dimethylamino)propyl]-5-methyl-4-[[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]amino]thieno[2,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for N-[3-(dimethylamino)propyl]-5-methyl-4-[[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]amino]thieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)NCCCN(C)C)sc2ncnc(Nc3cccnc3OC(C)C(F)(F)F)c12.

What is the InChIKey of N-[3-(dimethylamino)propyl]-5-methyl-4-[[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]amino]thieno[2,3-d]pyrimidine-6-carboxamide?

The InChIKey is BSQFGMQKQPWJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N6O2S/c1-12-15-17(29-14-7-5-8-26-19(14)32-13(2)21(22,23)24)27-11-28-20(15)33-16(12)18(31)25-9-6-10-30(3)4/h5,7-8,11,13H,6,9-10H2,1-4H3,(H,25,31)(H,27,28,29).

What are the key properties of N-[3-(dimethylamino)propyl]-5-methyl-4-[[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]amino]thieno[2,3-d]pyrimidine-6-carboxamide?

N-[3-(dimethylamino)propyl]-5-methyl-4-[[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]amino]thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 482.53 g/mol, XLogP of 4.15, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(dimethylamino)propyl]-5-methyl-4-[[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]amino]thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 58413273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).