3-[2-(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

C57H56F6N16O2 — CID 159422549

About 3-[2-(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

3-[2-(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 159422549) has the molecular formula C57H56F6N16O2 and a molecular weight of 1111.17 g/mol. Its IUPAC name is 3-[2-(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[2-(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 159422549
• Molecular Formula: C57H56F6N16O2
• Molecular Weight: 1111.17 g/mol
• Exact Mass: 1110.47
• IUPAC Name: 3-[2-(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1nc(N)nc2[nH]ncc12.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1nc(N)nc2c1cnn2C
• InChI: InChI=1S/C29H29F3N8O.C28H27F3N8O/c1-18-4-5-20(14-19(18)7-9-25-23-16-34-39(3)26(23)37-28(33)36-25)27(41)35-22-8-6-21(24(15-22)29(30,31)32)17-40-12-10-38(2)11-13-40;1-17-3-4-19(13-18(17)6-8-24-22-15-33-37-25(22)36-27(32)35-24)26(40)34-21-7-5-20(23(14-21)28(29,30)31)16-39-11-9-38(2)10-12-39/h4-6,8,14-16H,10-13,17H2,1-3H3,(H,35,41)(H2,33,36,37);3-5,7,13-15H,9-12,16H2,1-2H3,(H,34,40)(H3,32,33,35,36,37)
• InChIKey: LPYFUBXXHZPTCX-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 221.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1111.17
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 3-[2-(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 159422549) is 3-[2-(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 3-[2-(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 3-[2-(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1nc(N)nc2[nH]ncc12.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1nc(N)nc2c1cnn2C.

What is the InChIKey of 3-[2-(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The InChIKey is LPYFUBXXHZPTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N8O.C28H27F3N8O/c1-18-4-5-20(14-19(18)7-9-25-23-16-34-39(3)26(23)37-28(33)36-25)27(41)35-22-8-6-21(24(15-22)29(30,31)32)17-40-12-10-38(2)11-13-40;1-17-3-4-19(13-18(17)6-8-24-22-15-33-37-25(22)36-27(32)35-24)26(40)34-21-7-5-20(23(14-21)28(29,30)31)16-39-11-9-38(2)10-12-39/h4-6,8,14-16H,10-13,17H2,1-3H3,(H,35,41)(H2,33,36,37);3-5,7,13-15H,9-12,16H2,1-2H3,(H,34,40)(H3,32,33,35,36,37).

What are the key properties of 3-[2-(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

3-[2-(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 1111.17 g/mol, XLogP of 7.33, 8 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 159422549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).