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

C31H29F3N8O2 — CID 146556121

IUPAC4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(6-pyridin-3-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)oxy]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Oc1nc(-c2cccnc2)nc2[nH]ncc12
InChIInChI=1S/C31H29F3N8O2/c1-19-5-6-20(14-26(19)44-30-24-17-36-40-28(24)38-27(39-30)21-4-3-9-35-16-21)29(43)37-23-8-7-22(25(15-23)31(32,33)34)18-42-12-10-41(2)11-13-42/h3-9,14-17H,10-13,18H2,1-2H3,(H,37,43)(H,36,38,39,40)
InChIKeyJCCUAVDBGXASEC-UHFFFAOYSA-N
MW602.62 g/mol
LogP5.53
Rot. Bonds7

About 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(6-pyridin-3-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-3-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)oxy]benzamide (PubChem CID 146556121) 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-3-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)oxy]benzamide.

Molecular Properties

Compound Name4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(6-pyridin-3-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)oxy]benzamide
PubChem CID146556121
Molecular FormulaC31H29F3N8O2
Molecular Weight602.62 g/mol
Exact Mass602.24
IUPAC Name4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(6-pyridin-3-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)oxy]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Oc1nc(-c2cccnc2)nc2[nH]ncc12
InChIInChI=1S/C31H29F3N8O2/c1-19-5-6-20(14-26(19)44-30-24-17-36-40-28(24)38-27(39-30)21-4-3-9-35-16-21)29(43)37-23-8-7-22(25(15-23)31(32,33)34)18-42-12-10-41(2)11-13-42/h3-9,14-17H,10-13,18H2,1-2H3,(H,37,43)(H,36,38,39,40)
InChIKeyJCCUAVDBGXASEC-UHFFFAOYSA-N
XLogP5.53
TPSA112.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.62
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(6-pyridin-3-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-3-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)oxy]benzamide (CID 146556121) is 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(6-pyridin-3-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-3-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-3-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(-c2cccnc2)nc2[nH]ncc12.
What is the InChIKey of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(6-pyridin-3-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)oxy]benzamide?
The InChIKey is JCCUAVDBGXASEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N8O2/c1-19-5-6-20(14-26(19)44-30-24-17-36-40-28(24)38-27(39-30)21-4-3-9-35-16-21)29(43)37-23-8-7-22(25(15-23)31(32,33)34)18-42-12-10-41(2)11-13-42/h3-9,14-17H,10-13,18H2,1-2H3,(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-3-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-3-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-3-yl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)oxy]benzamide is sourced from PubChem (CID 146556121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).