2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[(2-pyridin-4-yl-7H-purin-6-yl)oxy]benzamide

C31H29F3N8O2 — CID 146555601

IUPAC2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[(2-pyridin-4-yl-7H-purin-6-yl)oxy]benzamide
SMILESCc1ccc(Oc2nc(-c3ccncc3)nc3nc[nH]c23)cc1C(=O)Nc1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C31H29F3N8O2/c1-19-3-6-23(44-30-26-28(37-18-36-26)39-27(40-30)20-7-9-35-10-8-20)16-24(19)29(43)38-22-5-4-21(25(15-22)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)
InChIKeyPOGKCBKUEYNVTE-UHFFFAOYSA-N
MW602.62 g/mol
LogP5.53
Rot. Bonds7

About 2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[(2-pyridin-4-yl-7H-purin-6-yl)oxy]benzamide

2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[(2-pyridin-4-yl-7H-purin-6-yl)oxy]benzamide (PubChem CID 146555601) has the molecular formula C31H29F3N8O2 and a molecular weight of 602.62 g/mol. Its IUPAC name is 2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[(2-pyridin-4-yl-7H-purin-6-yl)oxy]benzamide.

Molecular Properties

Compound Name2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[(2-pyridin-4-yl-7H-purin-6-yl)oxy]benzamide
PubChem CID146555601
Molecular FormulaC31H29F3N8O2
Molecular Weight602.62 g/mol
Exact Mass602.24
IUPAC Name2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[(2-pyridin-4-yl-7H-purin-6-yl)oxy]benzamide
SMILESCc1ccc(Oc2nc(-c3ccncc3)nc3nc[nH]c23)cc1C(=O)Nc1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C31H29F3N8O2/c1-19-3-6-23(44-30-26-28(37-18-36-26)39-27(40-30)20-7-9-35-10-8-20)16-24(19)29(43)38-22-5-4-21(25(15-22)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)
InChIKeyPOGKCBKUEYNVTE-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 2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[(2-pyridin-4-yl-7H-purin-6-yl)oxy]benzamide?
The IUPAC name of 2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[(2-pyridin-4-yl-7H-purin-6-yl)oxy]benzamide (CID 146555601) is 2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[(2-pyridin-4-yl-7H-purin-6-yl)oxy]benzamide.
What is the SMILES notation for 2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[(2-pyridin-4-yl-7H-purin-6-yl)oxy]benzamide?
The canonical SMILES for 2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[(2-pyridin-4-yl-7H-purin-6-yl)oxy]benzamide is Cc1ccc(Oc2nc(-c3ccncc3)nc3nc[nH]c23)cc1C(=O)Nc1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1.
What is the InChIKey of 2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[(2-pyridin-4-yl-7H-purin-6-yl)oxy]benzamide?
The InChIKey is POGKCBKUEYNVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N8O2/c1-19-3-6-23(44-30-26-28(37-18-36-26)39-27(40-30)20-7-9-35-10-8-20)16-24(19)29(43)38-22-5-4-21(25(15-22)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 2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[(2-pyridin-4-yl-7H-purin-6-yl)oxy]benzamide?
2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[(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 2-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[(2-pyridin-4-yl-7H-purin-6-yl)oxy]benzamide is sourced from PubChem (CID 146555601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).