4-methyl-3-[[1-[3-(4-methylpiperazin-1-yl)propyl]-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide

C33H34F3N9O — CID 16747220

About 4-methyl-3-[[1-[3-(4-methylpiperazin-1-yl)propyl]-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide

4-methyl-3-[[1-[3-(4-methylpiperazin-1-yl)propyl]-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 16747220) has the molecular formula C33H34F3N9O and a molecular weight of 629.69 g/mol. Its IUPAC name is 4-methyl-3-[[1-[3-(4-methylpiperazin-1-yl)propyl]-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 4-methyl-3-[[1-[3-(4-methylpiperazin-1-yl)propyl]-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 16747220
• Molecular Formula: C33H34F3N9O
• Molecular Weight: 629.69 g/mol
• Exact Mass: 629.28
• IUPAC Name: 4-methyl-3-[[1-[3-(4-methylpiperazin-1-yl)propyl]-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
• SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2CCCN1CCN(C)CC1
• InChI: InChI=1S/C33H34F3N9O/c1-22-9-10-23(32(46)39-26-8-3-7-25(19-26)33(34,35)36)18-28(22)40-30-27-21-38-45(13-5-12-44-16-14-43(2)15-17-44)31(27)42-29(41-30)24-6-4-11-37-20-24/h3-4,6-11,18-21H,5,12-17H2,1-2H3,(H,39,46)(H,40,41,42)
• InChIKey: NVVBKFZGSNDRRH-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 104.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.69
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[[1-[3-(4-methylpiperazin-1-yl)propyl]-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 4-methyl-3-[[1-[3-(4-methylpiperazin-1-yl)propyl]-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide (CID 16747220) is 4-methyl-3-[[1-[3-(4-methylpiperazin-1-yl)propyl]-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 4-methyl-3-[[1-[3-(4-methylpiperazin-1-yl)propyl]-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 4-methyl-3-[[1-[3-(4-methylpiperazin-1-yl)propyl]-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2CCCN1CCN(C)CC1.

What is the InChIKey of 4-methyl-3-[[1-[3-(4-methylpiperazin-1-yl)propyl]-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?

The InChIKey is NVVBKFZGSNDRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3N9O/c1-22-9-10-23(32(46)39-26-8-3-7-25(19-26)33(34,35)36)18-28(22)40-30-27-21-38-45(13-5-12-44-16-14-43(2)15-17-44)31(27)42-29(41-30)24-6-4-11-37-20-24/h3-4,6-11,18-21H,5,12-17H2,1-2H3,(H,39,46)(H,40,41,42).

What are the key properties of 4-methyl-3-[[1-[3-(4-methylpiperazin-1-yl)propyl]-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?

4-methyl-3-[[1-[3-(4-methylpiperazin-1-yl)propyl]-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 629.69 g/mol, XLogP of 5.85, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-3-[[1-[3-(4-methylpiperazin-1-yl)propyl]-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 16747220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).