N-[2-(dimethylamino)-2-pyridin-3-ylethyl]-4-(4-fluoro-2-piperidin-3-yloxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

C28H32FN7O2S — CID 58413155

About N-[2-(dimethylamino)-2-pyridin-3-ylethyl]-4-(4-fluoro-2-piperidin-3-yloxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

N-[2-(dimethylamino)-2-pyridin-3-ylethyl]-4-(4-fluoro-2-piperidin-3-yloxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 58413155) has the molecular formula C28H32FN7O2S and a molecular weight of 549.68 g/mol. Its IUPAC name is N-[2-(dimethylamino)-2-pyridin-3-ylethyl]-4-(4-fluoro-2-piperidin-3-yloxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)-2-pyridin-3-ylethyl]-4-(4-fluoro-2-piperidin-3-yloxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 58413155
• Molecular Formula: C28H32FN7O2S
• Molecular Weight: 549.68 g/mol
• Exact Mass: 549.23
• IUPAC Name: N-[2-(dimethylamino)-2-pyridin-3-ylethyl]-4-(4-fluoro-2-piperidin-3-yloxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• SMILES: Cc1c(C(=O)NCC(c2cccnc2)N(C)C)sc2ncnc(Nc3ccc(F)cc3OC3CCCNC3)c12
• InChI: InChI=1S/C28H32FN7O2S/c1-17-24-26(35-21-9-8-19(29)12-23(21)38-20-7-5-11-31-14-20)33-16-34-28(24)39-25(17)27(37)32-15-22(36(2)3)18-6-4-10-30-13-18/h4,6,8-10,12-13,16,20,22,31H,5,7,11,14-15H2,1-3H3,(H,32,37)(H,33,34,35)
• InChIKey: PINWMUKZFAJPOO-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 104.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.68
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-2-pyridin-3-ylethyl]-4-(4-fluoro-2-piperidin-3-yloxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of N-[2-(dimethylamino)-2-pyridin-3-ylethyl]-4-(4-fluoro-2-piperidin-3-yloxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide (CID 58413155) is N-[2-(dimethylamino)-2-pyridin-3-ylethyl]-4-(4-fluoro-2-piperidin-3-yloxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide.

What is the SMILES notation for N-[2-(dimethylamino)-2-pyridin-3-ylethyl]-4-(4-fluoro-2-piperidin-3-yloxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for N-[2-(dimethylamino)-2-pyridin-3-ylethyl]-4-(4-fluoro-2-piperidin-3-yloxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)NCC(c2cccnc2)N(C)C)sc2ncnc(Nc3ccc(F)cc3OC3CCCNC3)c12.

What is the InChIKey of N-[2-(dimethylamino)-2-pyridin-3-ylethyl]-4-(4-fluoro-2-piperidin-3-yloxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?

The InChIKey is PINWMUKZFAJPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN7O2S/c1-17-24-26(35-21-9-8-19(29)12-23(21)38-20-7-5-11-31-14-20)33-16-34-28(24)39-25(17)27(37)32-15-22(36(2)3)18-6-4-10-30-13-18/h4,6,8-10,12-13,16,20,22,31H,5,7,11,14-15H2,1-3H3,(H,32,37)(H,33,34,35).

What are the key properties of N-[2-(dimethylamino)-2-pyridin-3-ylethyl]-4-(4-fluoro-2-piperidin-3-yloxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?

N-[2-(dimethylamino)-2-pyridin-3-ylethyl]-4-(4-fluoro-2-piperidin-3-yloxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 549.68 g/mol, XLogP of 4.44, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)-2-pyridin-3-ylethyl]-4-(4-fluoro-2-piperidin-3-yloxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 58413155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).