4-(4-fluoro-2-piperidin-3-yloxyanilino)-5-methyl-N-(naphthalen-1-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide

C30H28FN5O2S — CID 58413149

About 4-(4-fluoro-2-piperidin-3-yloxyanilino)-5-methyl-N-(naphthalen-1-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide

4-(4-fluoro-2-piperidin-3-yloxyanilino)-5-methyl-N-(naphthalen-1-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 58413149) has the molecular formula C30H28FN5O2S and a molecular weight of 541.65 g/mol. Its IUPAC name is 4-(4-fluoro-2-piperidin-3-yloxyanilino)-5-methyl-N-(naphthalen-1-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 4-(4-fluoro-2-piperidin-3-yloxyanilino)-5-methyl-N-(naphthalen-1-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 58413149
• Molecular Formula: C30H28FN5O2S
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.19
• IUPAC Name: 4-(4-fluoro-2-piperidin-3-yloxyanilino)-5-methyl-N-(naphthalen-1-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
• SMILES: Cc1c(C(=O)NCc2cccc3ccccc23)sc2ncnc(Nc3ccc(F)cc3OC3CCCNC3)c12
• InChI: InChI=1S/C30H28FN5O2S/c1-18-26-28(36-24-12-11-21(31)14-25(24)38-22-9-5-13-32-16-22)34-17-35-30(26)39-27(18)29(37)33-15-20-8-4-7-19-6-2-3-10-23(19)20/h2-4,6-8,10-12,14,17,22,32H,5,9,13,15-16H2,1H3,(H,33,37)(H,34,35,36)
• InChIKey: VCJGILLHXGDLMY-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 88.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-2-piperidin-3-yloxyanilino)-5-methyl-N-(naphthalen-1-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of 4-(4-fluoro-2-piperidin-3-yloxyanilino)-5-methyl-N-(naphthalen-1-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide (CID 58413149) is 4-(4-fluoro-2-piperidin-3-yloxyanilino)-5-methyl-N-(naphthalen-1-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide.

What is the SMILES notation for 4-(4-fluoro-2-piperidin-3-yloxyanilino)-5-methyl-N-(naphthalen-1-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for 4-(4-fluoro-2-piperidin-3-yloxyanilino)-5-methyl-N-(naphthalen-1-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)NCc2cccc3ccccc23)sc2ncnc(Nc3ccc(F)cc3OC3CCCNC3)c12.

What is the InChIKey of 4-(4-fluoro-2-piperidin-3-yloxyanilino)-5-methyl-N-(naphthalen-1-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide?

The InChIKey is VCJGILLHXGDLMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN5O2S/c1-18-26-28(36-24-12-11-21(31)14-25(24)38-22-9-5-13-32-16-22)34-17-35-30(26)39-27(18)29(37)33-15-20-8-4-7-19-6-2-3-10-23(19)20/h2-4,6-8,10-12,14,17,22,32H,5,9,13,15-16H2,1H3,(H,33,37)(H,34,35,36).

What are the key properties of 4-(4-fluoro-2-piperidin-3-yloxyanilino)-5-methyl-N-(naphthalen-1-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide?

4-(4-fluoro-2-piperidin-3-yloxyanilino)-5-methyl-N-(naphthalen-1-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 541.65 g/mol, XLogP of 6.10, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-fluoro-2-piperidin-3-yloxyanilino)-5-methyl-N-(naphthalen-1-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 58413149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).