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

C21H27FN6O2S — CID 58413365

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

N-[3-(dimethylamino)propyl]-4-[[2-(2-fluoropropoxy)-3-pyridinyl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 58413365) has the molecular formula C21H27FN6O2S and a molecular weight of 446.55 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-4-[[2-(2-fluoropropoxy)-3-pyridinyl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: N-[3-(dimethylamino)propyl]-4-[[2-(2-fluoropropoxy)-3-pyridinyl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 58413365
• Molecular Formula: C21H27FN6O2S
• Molecular Weight: 446.55 g/mol
• Exact Mass: 446.19
• IUPAC Name: N-[3-(dimethylamino)propyl]-4-[[2-(2-fluoropropoxy)-3-pyridinyl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• SMILES: Cc1c(C(=O)NCCCN(C)C)sc2ncnc(Nc3cccnc3OCC(C)F)c12
• InChI: InChI=1S/C21H27FN6O2S/c1-13(22)11-30-20-15(7-5-8-24-20)27-18-16-14(2)17(31-21(16)26-12-25-18)19(29)23-9-6-10-28(3)4/h5,7-8,12-13H,6,9-11H2,1-4H3,(H,23,29)(H,25,26,27)
• InChIKey: OHIMEIVADQODMT-UHFFFAOYSA-N
• XLogP: 3.56
• 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	446.55
LogP ≤ 5	3.56
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]-4-[[2-(2-fluoropropoxy)-3-pyridinyl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of N-[3-(dimethylamino)propyl]-4-[[2-(2-fluoropropoxy)-3-pyridinyl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide (CID 58413365) is N-[3-(dimethylamino)propyl]-4-[[2-(2-fluoropropoxy)-3-pyridinyl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide.

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

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

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

The InChIKey is OHIMEIVADQODMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN6O2S/c1-13(22)11-30-20-15(7-5-8-24-20)27-18-16-14(2)17(31-21(16)26-12-25-18)19(29)23-9-6-10-28(3)4/h5,7-8,12-13H,6,9-11H2,1-4H3,(H,23,29)(H,25,26,27).

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

N-[3-(dimethylamino)propyl]-4-[[2-(2-fluoropropoxy)-3-pyridinyl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 446.55 g/mol, XLogP of 3.56, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(dimethylamino)propyl]-4-[[2-(2-fluoropropoxy)-3-pyridinyl]amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 58413365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).