4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(2-pyridin-4-yl-7H-purin-6-yl)oxy]benzamide

C31H29F3N8O2 — CID 146555585

IUPAC4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(2-pyridin-4-yl-7H-purin-6-yl)oxy]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Oc1nc(-c2ccncc2)nc2nc[nH]c12
InChIInChI=1S/C31H29F3N8O2/c1-19-3-4-21(15-25(19)44-30-26-28(37-18-36-26)39-27(40-30)20-7-9-35-10-8-20)29(43)38-23-6-5-22(24(16-23)31(32,33)34)17-42-13-11-41(2)12-14-42/h3-10,15-16,18H,11-14,17H2,1-2H3,(H,38,43)(H,36,37,39,40)
InChIKeyNDFBLOVRNMLVCA-UHFFFAOYSA-N
MW602.62 g/mol
LogP5.53
Rot. Bonds7

About 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(2-pyridin-4-yl-7H-purin-6-yl)oxy]benzamide

4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(2-pyridin-4-yl-7H-purin-6-yl)oxy]benzamide (PubChem CID 146555585) 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-[(2-pyridin-4-yl-7H-purin-6-yl)oxy]benzamide.

Molecular Properties

Compound Name4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(2-pyridin-4-yl-7H-purin-6-yl)oxy]benzamide
PubChem CID146555585
Molecular FormulaC31H29F3N8O2
Molecular Weight602.62 g/mol
Exact Mass602.24
IUPAC Name4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(2-pyridin-4-yl-7H-purin-6-yl)oxy]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Oc1nc(-c2ccncc2)nc2nc[nH]c12
InChIInChI=1S/C31H29F3N8O2/c1-19-3-4-21(15-25(19)44-30-26-28(37-18-36-26)39-27(40-30)20-7-9-35-10-8-20)29(43)38-23-6-5-22(24(16-23)31(32,33)34)17-42-13-11-41(2)12-14-42/h3-10,15-16,18H,11-14,17H2,1-2H3,(H,38,43)(H,36,37,39,40)
InChIKeyNDFBLOVRNMLVCA-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-[(2-pyridin-4-yl-7H-purin-6-yl)oxy]benzamide?
The IUPAC name of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(2-pyridin-4-yl-7H-purin-6-yl)oxy]benzamide (CID 146555585) is 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(2-pyridin-4-yl-7H-purin-6-yl)oxy]benzamide.
What is the SMILES notation for 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(2-pyridin-4-yl-7H-purin-6-yl)oxy]benzamide?
The canonical SMILES for 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(2-pyridin-4-yl-7H-purin-6-yl)oxy]benzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Oc1nc(-c2ccncc2)nc2nc[nH]c12.
What is the InChIKey of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(2-pyridin-4-yl-7H-purin-6-yl)oxy]benzamide?
The InChIKey is NDFBLOVRNMLVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N8O2/c1-19-3-4-21(15-25(19)44-30-26-28(37-18-36-26)39-27(40-30)20-7-9-35-10-8-20)29(43)38-23-6-5-22(24(16-23)31(32,33)34)17-42-13-11-41(2)12-14-42/h3-10,15-16,18H,11-14,17H2,1-2H3,(H,38,43)(H,36,37,39,40).
What are the key properties of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(2-pyridin-4-yl-7H-purin-6-yl)oxy]benzamide?
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(2-pyridin-4-yl-7H-purin-6-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-[(2-pyridin-4-yl-7H-purin-6-yl)oxy]benzamide is sourced from PubChem (CID 146555585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).