4-[(4-methylpiperazin-1-yl)methyl]-N-[2-methyl-5-[(6-pyridin-4-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide

C31H29F3N8O2 — CID 146556317

About 4-[(4-methylpiperazin-1-yl)methyl]-N-[2-methyl-5-[(6-pyridin-4-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide

4-[(4-methylpiperazin-1-yl)methyl]-N-[2-methyl-5-[(6-pyridin-4-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 146556317) has the molecular formula C31H29F3N8O2 and a molecular weight of 602.62 g/mol. Its IUPAC name is 4-[(4-methylpiperazin-1-yl)methyl]-N-[2-methyl-5-[(6-pyridin-4-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 4-[(4-methylpiperazin-1-yl)methyl]-N-[2-methyl-5-[(6-pyridin-4-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 146556317
• Molecular Formula: C31H29F3N8O2
• Molecular Weight: 602.62 g/mol
• Exact Mass: 602.24
• IUPAC Name: 4-[(4-methylpiperazin-1-yl)methyl]-N-[2-methyl-5-[(6-pyridin-4-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide
• SMILES: Cc1ccc(Oc2nc(-c3ccncc3)nc3[nH]ncc23)cc1NC(=O)c1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1
• InChI: InChI=1S/C31H29F3N8O2/c1-19-3-6-23(44-30-24-17-36-40-28(24)38-27(39-30)20-7-9-35-10-8-20)16-26(19)37-29(43)21-4-5-22(25(15-21)31(32,33)34)18-42-13-11-41(2)12-14-42/h3-10,15-17H,11-14,18H2,1-2H3,(H,37,43)(H,36,38,39,40)
• InChIKey: VTVSWGIOFFDVSB-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 112.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.62
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]-N-[2-methyl-5-[(6-pyridin-4-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]-N-[2-methyl-5-[(6-pyridin-4-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide (CID 146556317) is 4-[(4-methylpiperazin-1-yl)methyl]-N-[2-methyl-5-[(6-pyridin-4-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for 4-[(4-methylpiperazin-1-yl)methyl]-N-[2-methyl-5-[(6-pyridin-4-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for 4-[(4-methylpiperazin-1-yl)methyl]-N-[2-methyl-5-[(6-pyridin-4-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(Oc2nc(-c3ccncc3)nc3[nH]ncc23)cc1NC(=O)c1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1.

What is the InChIKey of 4-[(4-methylpiperazin-1-yl)methyl]-N-[2-methyl-5-[(6-pyridin-4-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide?

The InChIKey is VTVSWGIOFFDVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N8O2/c1-19-3-6-23(44-30-24-17-36-40-28(24)38-27(39-30)20-7-9-35-10-8-20)16-26(19)37-29(43)21-4-5-22(25(15-21)31(32,33)34)18-42-13-11-41(2)12-14-42/h3-10,15-17H,11-14,18H2,1-2H3,(H,37,43)(H,36,38,39,40).

What are the key properties of 4-[(4-methylpiperazin-1-yl)methyl]-N-[2-methyl-5-[(6-pyridin-4-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide?

4-[(4-methylpiperazin-1-yl)methyl]-N-[2-methyl-5-[(6-pyridin-4-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 602.62 g/mol, XLogP of 5.53, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-methylpiperazin-1-yl)methyl]-N-[2-methyl-5-[(6-pyridin-4-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)oxy]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 146556317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).