N-[3-(dimethylamino)propyl]-4-[4-fluoro-2-(4-hydroxycyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

C25H32FN5O3S — CID 53373706

About N-[3-(dimethylamino)propyl]-4-[4-fluoro-2-(4-hydroxycyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

N-[3-(dimethylamino)propyl]-4-[4-fluoro-2-(4-hydroxycyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 53373706) has the molecular formula C25H32FN5O3S and a molecular weight of 501.63 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-4-[4-fluoro-2-(4-hydroxycyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: N-[3-(dimethylamino)propyl]-4-[4-fluoro-2-(4-hydroxycyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 53373706
• Molecular Formula: C25H32FN5O3S
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.22
• IUPAC Name: N-[3-(dimethylamino)propyl]-4-[4-fluoro-2-(4-hydroxycyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• SMILES: Cc1c(C(=O)NCCCN(C)C)sc2ncnc(Nc3ccc(F)cc3OC3CCC(O)CC3)c12
• InChI: InChI=1S/C25H32FN5O3S/c1-15-21-23(28-14-29-25(21)35-22(15)24(33)27-11-4-12-31(2)3)30-19-10-5-16(26)13-20(19)34-18-8-6-17(32)7-9-18/h5,10,13-14,17-18,32H,4,6-9,11-12H2,1-3H3,(H,27,33)(H,28,29,30)
• InChIKey: LEGCXWULIDAGHC-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 99.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.63
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	3
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-[4-fluoro-2-(4-hydroxycyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of N-[3-(dimethylamino)propyl]-4-[4-fluoro-2-(4-hydroxycyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide (CID 53373706) is N-[3-(dimethylamino)propyl]-4-[4-fluoro-2-(4-hydroxycyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide.

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

The canonical SMILES for N-[3-(dimethylamino)propyl]-4-[4-fluoro-2-(4-hydroxycyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)NCCCN(C)C)sc2ncnc(Nc3ccc(F)cc3OC3CCC(O)CC3)c12.

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

The InChIKey is LEGCXWULIDAGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN5O3S/c1-15-21-23(28-14-29-25(21)35-22(15)24(33)27-11-4-12-31(2)3)30-19-10-5-16(26)13-20(19)34-18-8-6-17(32)7-9-18/h5,10,13-14,17-18,32H,4,6-9,11-12H2,1-3H3,(H,27,33)(H,28,29,30).

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

N-[3-(dimethylamino)propyl]-4-[4-fluoro-2-(4-hydroxycyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 501.63 g/mol, XLogP of 4.25, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(dimethylamino)propyl]-4-[4-fluoro-2-(4-hydroxycyclohexyl)oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 53373706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).