N-(1-benzothiophen-5-ylmethyl)-4-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperazine-2-carboxamide

C26H24FN7OS — CID 165406537

About N-(1-benzothiophen-5-ylmethyl)-4-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperazine-2-carboxamide

N-(1-benzothiophen-5-ylmethyl)-4-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperazine-2-carboxamide (PubChem CID 165406537) has the molecular formula C26H24FN7OS and a molecular weight of 501.59 g/mol. Its IUPAC name is N-(1-benzothiophen-5-ylmethyl)-4-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperazine-2-carboxamide.

Molecular Properties

• Compound Name: N-(1-benzothiophen-5-ylmethyl)-4-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperazine-2-carboxamide
• PubChem CID: 165406537
• Molecular Formula: C26H24FN7OS
• Molecular Weight: 501.59 g/mol
• Exact Mass: 501.17
• IUPAC Name: N-(1-benzothiophen-5-ylmethyl)-4-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperazine-2-carboxamide
• SMILES: Cc1ccc(-n2cc3c(N4CCNC(C(=O)NCc5ccc6sccc6c5)C4)ncnc3n2)cc1F
• InChI: InChI=1S/C26H24FN7OS/c1-16-2-4-19(11-21(16)27)34-13-20-24(32-34)30-15-31-25(20)33-8-7-28-22(14-33)26(35)29-12-17-3-5-23-18(10-17)6-9-36-23/h2-6,9-11,13,15,22,28H,7-8,12,14H2,1H3,(H,29,35)
• InChIKey: BPWFZVHRVMSJIY-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 87.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.59
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(1-benzothiophen-5-ylmethyl)-4-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperazine-2-carboxamide?

The IUPAC name of N-(1-benzothiophen-5-ylmethyl)-4-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperazine-2-carboxamide (CID 165406537) is N-(1-benzothiophen-5-ylmethyl)-4-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperazine-2-carboxamide.

What is the SMILES notation for N-(1-benzothiophen-5-ylmethyl)-4-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperazine-2-carboxamide?

The canonical SMILES for N-(1-benzothiophen-5-ylmethyl)-4-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperazine-2-carboxamide is Cc1ccc(-n2cc3c(N4CCNC(C(=O)NCc5ccc6sccc6c5)C4)ncnc3n2)cc1F.

What is the InChIKey of N-(1-benzothiophen-5-ylmethyl)-4-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperazine-2-carboxamide?

The InChIKey is BPWFZVHRVMSJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN7OS/c1-16-2-4-19(11-21(16)27)34-13-20-24(32-34)30-15-31-25(20)33-8-7-28-22(14-33)26(35)29-12-17-3-5-23-18(10-17)6-9-36-23/h2-6,9-11,13,15,22,28H,7-8,12,14H2,1H3,(H,29,35).

What are the key properties of N-(1-benzothiophen-5-ylmethyl)-4-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperazine-2-carboxamide?

N-(1-benzothiophen-5-ylmethyl)-4-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperazine-2-carboxamide has a molecular weight of 501.59 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-benzothiophen-5-ylmethyl)-4-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]piperazine-2-carboxamide is sourced from PubChem (CID 165406537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).