7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purin-8-imine

C26H24F3N7 — CID 165135043

IUPAC7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purin-8-imine
SMILES[H]/N=c1\n(C)c2cnc(-c3ccccc3C(C)C)nc2n1Cc1ccc(-n2ccc(C(F)(F)F)n2)cc1
InChIInChI=1S/C26H24F3N7/c1-16(2)19-6-4-5-7-20(19)23-31-14-21-24(32-23)35(25(30)34(21)3)15-17-8-10-18(11-9-17)36-13-12-22(33-36)26(27,28)29/h4-14,16,30H,15H2,1-3H3/b30-25+
InChIKeyOZSLPILNVXCMCT-QCWLDUFUSA-N
MW491.52 g/mol
LogP5.29
Rot. Bonds5

About 7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purin-8-imine

7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purin-8-imine (PubChem CID 165135043) has the molecular formula C26H24F3N7 and a molecular weight of 491.52 g/mol. Its IUPAC name is 7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purin-8-imine.

Molecular Properties

Compound Name7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purin-8-imine
PubChem CID165135043
Molecular FormulaC26H24F3N7
Molecular Weight491.52 g/mol
Exact Mass491.20
IUPAC Name7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purin-8-imine
SMILES[H]/N=c1\n(C)c2cnc(-c3ccccc3C(C)C)nc2n1Cc1ccc(-n2ccc(C(F)(F)F)n2)cc1
InChIInChI=1S/C26H24F3N7/c1-16(2)19-6-4-5-7-20(19)23-31-14-21-24(32-23)35(25(30)34(21)3)15-17-8-10-18(11-9-17)36-13-12-22(33-36)26(27,28)29/h4-14,16,30H,15H2,1-3H3/b30-25+
InChIKeyOZSLPILNVXCMCT-QCWLDUFUSA-N
XLogP5.29
TPSA77.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.52
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purin-8-imine?
The IUPAC name of 7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purin-8-imine (CID 165135043) is 7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purin-8-imine.
What is the SMILES notation for 7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purin-8-imine?
The canonical SMILES for 7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purin-8-imine is [H]/N=c1\n(C)c2cnc(-c3ccccc3C(C)C)nc2n1Cc1ccc(-n2ccc(C(F)(F)F)n2)cc1.
What is the InChIKey of 7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purin-8-imine?
The InChIKey is OZSLPILNVXCMCT-QCWLDUFUSA-N. The full InChI is InChI=1S/C26H24F3N7/c1-16(2)19-6-4-5-7-20(19)23-31-14-21-24(32-23)35(25(30)34(21)3)15-17-8-10-18(11-9-17)36-13-12-22(33-36)26(27,28)29/h4-14,16,30H,15H2,1-3H3/b30-25+.
What are the key properties of 7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purin-8-imine?
7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purin-8-imine has a molecular weight of 491.52 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]purin-8-imine is sourced from PubChem (CID 165135043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).