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

C22H23F3N6O2S — CID 67393640

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

N-[4-(dimethylamino)but-2-ynyl]-5-methyl-4-[[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]amino]thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 67393640) has the molecular formula C22H23F3N6O2S and a molecular weight of 492.53 g/mol. Its IUPAC name is N-[4-(dimethylamino)but-2-ynyl]-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-[4-(dimethylamino)but-2-ynyl]-5-methyl-4-[[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]amino]thieno[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 67393640
• Molecular Formula: C22H23F3N6O2S
• Molecular Weight: 492.53 g/mol
• Exact Mass: 492.16
• IUPAC Name: N-[4-(dimethylamino)but-2-ynyl]-5-methyl-4-[[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]amino]thieno[2,3-d]pyrimidine-6-carboxamide
• SMILES: Cc1c(C(=O)NCC#CCN(C)C)sc2ncnc(Nc3cccnc3OC(C)C(F)(F)F)c12
• InChI: InChI=1S/C22H23F3N6O2S/c1-13-16-18(30-15-8-7-10-27-20(15)33-14(2)22(23,24)25)28-12-29-21(16)34-17(13)19(32)26-9-5-6-11-31(3)4/h7-8,10,12,14H,9,11H2,1-4H3,(H,26,32)(H,28,29,30)
• InChIKey: JOMRMPSBXHYIEP-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 92.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.53
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)but-2-ynyl]-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-[4-(dimethylamino)but-2-ynyl]-5-methyl-4-[[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]amino]thieno[2,3-d]pyrimidine-6-carboxamide (CID 67393640) is N-[4-(dimethylamino)but-2-ynyl]-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-[4-(dimethylamino)but-2-ynyl]-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-[4-(dimethylamino)but-2-ynyl]-5-methyl-4-[[2-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]amino]thieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)NCC#CCN(C)C)sc2ncnc(Nc3cccnc3OC(C)C(F)(F)F)c12.

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

The InChIKey is JOMRMPSBXHYIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N6O2S/c1-13-16-18(30-15-8-7-10-27-20(15)33-14(2)22(23,24)25)28-12-29-21(16)34-17(13)19(32)26-9-5-6-11-31(3)4/h7-8,10,12,14H,9,11H2,1-4H3,(H,26,32)(H,28,29,30).

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

N-[4-(dimethylamino)but-2-ynyl]-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 492.53 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(dimethylamino)but-2-ynyl]-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 67393640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).