3-[2-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;hydrochloride

C33H36ClF3N8O — CID 162320083

About 3-[2-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;hydrochloride

3-[2-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;hydrochloride (PubChem CID 162320083) has the molecular formula C33H36ClF3N8O and a molecular weight of 653.15 g/mol. Its IUPAC name is 3-[2-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;hydrochloride.

Molecular Properties

• Compound Name: 3-[2-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;hydrochloride
• PubChem CID: 162320083
• Molecular Formula: C33H36ClF3N8O
• Molecular Weight: 653.15 g/mol
• Exact Mass: 652.27
• IUPAC Name: 3-[2-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;hydrochloride
• SMILES: Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1nn(C2CCCC2)c2ncnc(N)c12.Cl
• InChI: InChI=1S/C33H35F3N8O.ClH/c1-21-7-8-23(17-22(21)10-12-28-29-30(37)38-20-39-31(29)44(41-28)26-5-3-4-6-26)32(45)40-25-11-9-24(27(18-25)33(34,35)36)19-43-15-13-42(2)14-16-43;/h7-9,11,17-18,20,26H,3-6,13-16,19H2,1-2H3,(H,40,45)(H2,37,38,39);1H
• InChIKey: RNYVOQWXFOXRIN-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 105.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.15
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;hydrochloride?

The IUPAC name of 3-[2-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;hydrochloride (CID 162320083) is 3-[2-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;hydrochloride.

What is the SMILES notation for 3-[2-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;hydrochloride?

The canonical SMILES for 3-[2-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;hydrochloride is Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1nn(C2CCCC2)c2ncnc(N)c12.Cl.

What is the InChIKey of 3-[2-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;hydrochloride?

The InChIKey is RNYVOQWXFOXRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F3N8O.ClH/c1-21-7-8-23(17-22(21)10-12-28-29-30(37)38-20-39-31(29)44(41-28)26-5-3-4-6-26)32(45)40-25-11-9-24(27(18-25)33(34,35)36)19-43-15-13-42(2)14-16-43;/h7-9,11,17-18,20,26H,3-6,13-16,19H2,1-2H3,(H,40,45)(H2,37,38,39);1H.

What are the key properties of 3-[2-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;hydrochloride?

3-[2-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;hydrochloride has a molecular weight of 653.15 g/mol, XLogP of 5.67, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;hydrochloride is sourced from PubChem (CID 162320083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).