N-(1-benzothiophen-2-ylmethyl)-4-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-1-methylpiperazine-2-carboxamide;molecular hydrogen

C27H28FN7OS — CID 165406751

About N-(1-benzothiophen-2-ylmethyl)-4-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-1-methylpiperazine-2-carboxamide;molecular hydrogen

N-(1-benzothiophen-2-ylmethyl)-4-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-1-methylpiperazine-2-carboxamide;molecular hydrogen (PubChem CID 165406751) has the molecular formula C27H28FN7OS and a molecular weight of 517.63 g/mol. Its IUPAC name is N-(1-benzothiophen-2-ylmethyl)-4-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-1-methylpiperazine-2-carboxamide;molecular hydrogen.

Molecular Properties

• Compound Name: N-(1-benzothiophen-2-ylmethyl)-4-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-1-methylpiperazine-2-carboxamide;molecular hydrogen
• PubChem CID: 165406751
• Molecular Formula: C27H28FN7OS
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.21
• IUPAC Name: N-(1-benzothiophen-2-ylmethyl)-4-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-1-methylpiperazine-2-carboxamide;molecular hydrogen
• SMILES: Cc1ccc(-n2cc3c(N4CCN(C)C(C(=O)NCc5cc6ccccc6s5)C4)ncnc3n2)cc1F.[H][H]
• InChI: InChI=1S/C27H26FN7OS.H2/c1-17-7-8-19(12-22(17)28)35-14-21-25(32-35)30-16-31-26(21)34-10-9-33(2)23(15-34)27(36)29-13-20-11-18-5-3-4-6-24(18)37-20;/h3-8,11-12,14,16,23H,9-10,13,15H2,1-2H3,(H,29,36);1H
• InChIKey: CRFPWCUIFFCZDY-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 79.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-(1-benzothiophen-2-ylmethyl)-4-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-1-methylpiperazine-2-carboxamide;molecular hydrogen (CID 165406751) is N-(1-benzothiophen-2-ylmethyl)-4-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-1-methylpiperazine-2-carboxamide;molecular hydrogen.

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

The canonical SMILES for N-(1-benzothiophen-2-ylmethyl)-4-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-1-methylpiperazine-2-carboxamide;molecular hydrogen is Cc1ccc(-n2cc3c(N4CCN(C)C(C(=O)NCc5cc6ccccc6s5)C4)ncnc3n2)cc1F.[H][H].

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

The InChIKey is CRFPWCUIFFCZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN7OS.H2/c1-17-7-8-19(12-22(17)28)35-14-21-25(32-35)30-16-31-26(21)34-10-9-33(2)23(15-34)27(36)29-13-20-11-18-5-3-4-6-24(18)37-20;/h3-8,11-12,14,16,23H,9-10,13,15H2,1-2H3,(H,29,36);1H.

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

N-(1-benzothiophen-2-ylmethyl)-4-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-1-methylpiperazine-2-carboxamide;molecular hydrogen has a molecular weight of 517.63 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-benzothiophen-2-ylmethyl)-4-[2-(3-fluoro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-1-methylpiperazine-2-carboxamide;molecular hydrogen is sourced from PubChem (CID 165406751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).