4-[[2-(2,2-difluoroethoxy)-3-pyridinyl]amino]-N-[3-(dimethylamino)propyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

C20H24F2N6O2S — CID 53374988

About 4-[[2-(2,2-difluoroethoxy)-3-pyridinyl]amino]-N-[3-(dimethylamino)propyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

4-[[2-(2,2-difluoroethoxy)-3-pyridinyl]amino]-N-[3-(dimethylamino)propyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 53374988) has the molecular formula C20H24F2N6O2S and a molecular weight of 450.52 g/mol. Its IUPAC name is 4-[[2-(2,2-difluoroethoxy)-3-pyridinyl]amino]-N-[3-(dimethylamino)propyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 4-[[2-(2,2-difluoroethoxy)-3-pyridinyl]amino]-N-[3-(dimethylamino)propyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 53374988
• Molecular Formula: C20H24F2N6O2S
• Molecular Weight: 450.52 g/mol
• Exact Mass: 450.16
• IUPAC Name: 4-[[2-(2,2-difluoroethoxy)-3-pyridinyl]amino]-N-[3-(dimethylamino)propyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• SMILES: Cc1c(C(=O)NCCCN(C)C)sc2ncnc(Nc3cccnc3OCC(F)F)c12
• InChI: InChI=1S/C20H24F2N6O2S/c1-12-15-17(27-13-6-4-7-24-19(13)30-10-14(21)22)25-11-26-20(15)31-16(12)18(29)23-8-5-9-28(2)3/h4,6-7,11,14H,5,8-10H2,1-3H3,(H,23,29)(H,25,26,27)
• InChIKey: KQQWLPNJZJEIOC-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 92.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.52
LogP ≤ 5	3.46
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 4-[[2-(2,2-difluoroethoxy)-3-pyridinyl]amino]-N-[3-(dimethylamino)propyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of 4-[[2-(2,2-difluoroethoxy)-3-pyridinyl]amino]-N-[3-(dimethylamino)propyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide (CID 53374988) is 4-[[2-(2,2-difluoroethoxy)-3-pyridinyl]amino]-N-[3-(dimethylamino)propyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide.

What is the SMILES notation for 4-[[2-(2,2-difluoroethoxy)-3-pyridinyl]amino]-N-[3-(dimethylamino)propyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for 4-[[2-(2,2-difluoroethoxy)-3-pyridinyl]amino]-N-[3-(dimethylamino)propyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)NCCCN(C)C)sc2ncnc(Nc3cccnc3OCC(F)F)c12.

What is the InChIKey of 4-[[2-(2,2-difluoroethoxy)-3-pyridinyl]amino]-N-[3-(dimethylamino)propyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?

The InChIKey is KQQWLPNJZJEIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N6O2S/c1-12-15-17(27-13-6-4-7-24-19(13)30-10-14(21)22)25-11-26-20(15)31-16(12)18(29)23-8-5-9-28(2)3/h4,6-7,11,14H,5,8-10H2,1-3H3,(H,23,29)(H,25,26,27).

What are the key properties of 4-[[2-(2,2-difluoroethoxy)-3-pyridinyl]amino]-N-[3-(dimethylamino)propyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?

4-[[2-(2,2-difluoroethoxy)-3-pyridinyl]amino]-N-[3-(dimethylamino)propyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 450.52 g/mol, XLogP of 3.46, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(2,2-difluoroethoxy)-3-pyridinyl]amino]-N-[3-(dimethylamino)propyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 53374988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).