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

C31H29F3N8O2 — CID 146556122

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

4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(6-pyridin-4-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)oxy]benzamide (PubChem CID 146556122) has the molecular formula C31H29F3N8O2 and a molecular weight of 602.62 g/mol. Its IUPAC name is 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(6-pyridin-4-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)oxy]benzamide.

Molecular Properties

• Compound Name: 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(6-pyridin-4-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)oxy]benzamide
• PubChem CID: 146556122
• Molecular Formula: C31H29F3N8O2
• Molecular Weight: 602.62 g/mol
• Exact Mass: 602.24
• IUPAC Name: 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(6-pyridin-4-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)oxy]benzamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Oc1nc(-c2ccncc2)nc2[nH]ncc12
• InChI: InChI=1S/C31H29F3N8O2/c1-19-3-4-21(15-26(19)44-30-24-17-36-40-28(24)38-27(39-30)20-7-9-35-10-8-20)29(43)37-23-6-5-22(25(16-23)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: CTZUKQYARFJUDL-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-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(6-pyridin-4-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)oxy]benzamide?

The IUPAC name of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(6-pyridin-4-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)oxy]benzamide (CID 146556122) is 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(6-pyridin-4-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)oxy]benzamide.

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

The canonical SMILES for 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(6-pyridin-4-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)oxy]benzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Oc1nc(-c2ccncc2)nc2[nH]ncc12.

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

The InChIKey is CTZUKQYARFJUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N8O2/c1-19-3-4-21(15-26(19)44-30-24-17-36-40-28(24)38-27(39-30)20-7-9-35-10-8-20)29(43)37-23-6-5-22(25(16-23)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-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(6-pyridin-4-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)oxy]benzamide?

4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(6-pyridin-4-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)oxy]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-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(6-pyridin-4-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)oxy]benzamide is sourced from PubChem (CID 146556122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).