1-[2-chloro-5-(trifluoromethyl)phenyl]-4-[9-[(4-methoxyphenyl)methyl]purin-6-yl]pyrrole-2-carbonitrile

C25H16ClF3N6O — CID 90034361

IUPAC1-[2-chloro-5-(trifluoromethyl)phenyl]-4-[9-[(4-methoxyphenyl)methyl]purin-6-yl]pyrrole-2-carbonitrile
SMILESCOc1ccc(Cn2cnc3c(-c4cc(C#N)n(-c5cc(C(F)(F)F)ccc5Cl)c4)ncnc32)cc1
InChIInChI=1S/C25H16ClF3N6O/c1-36-19-5-2-15(3-6-19)11-34-14-33-23-22(31-13-32-24(23)34)16-8-18(10-30)35(12-16)21-9-17(25(27,28)29)4-7-20(21)26/h2-9,12-14H,11H2,1H3
InChIKeyIJKGYBUUXLZIRR-UHFFFAOYSA-N
MW508.89 g/mol
LogP5.88
Rot. Bonds5

About 1-[2-chloro-5-(trifluoromethyl)phenyl]-4-[9-[(4-methoxyphenyl)methyl]purin-6-yl]pyrrole-2-carbonitrile

1-[2-chloro-5-(trifluoromethyl)phenyl]-4-[9-[(4-methoxyphenyl)methyl]purin-6-yl]pyrrole-2-carbonitrile (PubChem CID 90034361) has the molecular formula C25H16ClF3N6O and a molecular weight of 508.89 g/mol. Its IUPAC name is 1-[2-chloro-5-(trifluoromethyl)phenyl]-4-[9-[(4-methoxyphenyl)methyl]purin-6-yl]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-[2-chloro-5-(trifluoromethyl)phenyl]-4-[9-[(4-methoxyphenyl)methyl]purin-6-yl]pyrrole-2-carbonitrile
PubChem CID90034361
Molecular FormulaC25H16ClF3N6O
Molecular Weight508.89 g/mol
Exact Mass508.10
IUPAC Name1-[2-chloro-5-(trifluoromethyl)phenyl]-4-[9-[(4-methoxyphenyl)methyl]purin-6-yl]pyrrole-2-carbonitrile
SMILESCOc1ccc(Cn2cnc3c(-c4cc(C#N)n(-c5cc(C(F)(F)F)ccc5Cl)c4)ncnc32)cc1
InChIInChI=1S/C25H16ClF3N6O/c1-36-19-5-2-15(3-6-19)11-34-14-33-23-22(31-13-32-24(23)34)16-8-18(10-30)35(12-16)21-9-17(25(27,28)29)4-7-20(21)26/h2-9,12-14H,11H2,1H3
InChIKeyIJKGYBUUXLZIRR-UHFFFAOYSA-N
XLogP5.88
TPSA81.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.89
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-4-[9-[(4-methoxyphenyl)methyl]purin-6-yl]pyrrole-2-carbonitrile?
The IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-4-[9-[(4-methoxyphenyl)methyl]purin-6-yl]pyrrole-2-carbonitrile (CID 90034361) is 1-[2-chloro-5-(trifluoromethyl)phenyl]-4-[9-[(4-methoxyphenyl)methyl]purin-6-yl]pyrrole-2-carbonitrile.
What is the SMILES notation for 1-[2-chloro-5-(trifluoromethyl)phenyl]-4-[9-[(4-methoxyphenyl)methyl]purin-6-yl]pyrrole-2-carbonitrile?
The canonical SMILES for 1-[2-chloro-5-(trifluoromethyl)phenyl]-4-[9-[(4-methoxyphenyl)methyl]purin-6-yl]pyrrole-2-carbonitrile is COc1ccc(Cn2cnc3c(-c4cc(C#N)n(-c5cc(C(F)(F)F)ccc5Cl)c4)ncnc32)cc1.
What is the InChIKey of 1-[2-chloro-5-(trifluoromethyl)phenyl]-4-[9-[(4-methoxyphenyl)methyl]purin-6-yl]pyrrole-2-carbonitrile?
The InChIKey is IJKGYBUUXLZIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClF3N6O/c1-36-19-5-2-15(3-6-19)11-34-14-33-23-22(31-13-32-24(23)34)16-8-18(10-30)35(12-16)21-9-17(25(27,28)29)4-7-20(21)26/h2-9,12-14H,11H2,1H3.
What are the key properties of 1-[2-chloro-5-(trifluoromethyl)phenyl]-4-[9-[(4-methoxyphenyl)methyl]purin-6-yl]pyrrole-2-carbonitrile?
1-[2-chloro-5-(trifluoromethyl)phenyl]-4-[9-[(4-methoxyphenyl)methyl]purin-6-yl]pyrrole-2-carbonitrile has a molecular weight of 508.89 g/mol, XLogP of 5.88, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-(trifluoromethyl)phenyl]-4-[9-[(4-methoxyphenyl)methyl]purin-6-yl]pyrrole-2-carbonitrile is sourced from PubChem (CID 90034361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).