4-[7-methyl-8-oxo-2-[[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]purin-9-yl]cyclohexane-1-carbonitrile

C20H18F3N9O — CID 156576534

IUPAC4-[7-methyl-8-oxo-2-[[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]purin-9-yl]cyclohexane-1-carbonitrile
SMILESCn1c(=O)n(C2CCC(C#N)CC2)c2nc(Nc3cn4ncnc4cc3C(F)(F)F)ncc21
InChIInChI=1S/C20H18F3N9O/c1-30-15-8-25-18(28-14-9-31-16(26-10-27-31)6-13(14)20(21,22)23)29-17(15)32(19(30)33)12-4-2-11(7-24)3-5-12/h6,8-12H,2-5H2,1H3,(H,25,28,29)
InChIKeyIUZBXJUACQWCCF-UHFFFAOYSA-N
MW457.42 g/mol
LogP3.19
Rot. Bonds3

About 4-[7-methyl-8-oxo-2-[[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]purin-9-yl]cyclohexane-1-carbonitrile

4-[7-methyl-8-oxo-2-[[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]purin-9-yl]cyclohexane-1-carbonitrile (PubChem CID 156576534) has the molecular formula C20H18F3N9O and a molecular weight of 457.42 g/mol. Its IUPAC name is 4-[7-methyl-8-oxo-2-[[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]purin-9-yl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-[7-methyl-8-oxo-2-[[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]purin-9-yl]cyclohexane-1-carbonitrile
PubChem CID156576534
Molecular FormulaC20H18F3N9O
Molecular Weight457.42 g/mol
Exact Mass457.16
IUPAC Name4-[7-methyl-8-oxo-2-[[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]purin-9-yl]cyclohexane-1-carbonitrile
SMILESCn1c(=O)n(C2CCC(C#N)CC2)c2nc(Nc3cn4ncnc4cc3C(F)(F)F)ncc21
InChIInChI=1S/C20H18F3N9O/c1-30-15-8-25-18(28-14-9-31-16(26-10-27-31)6-13(14)20(21,22)23)29-17(15)32(19(30)33)12-4-2-11(7-24)3-5-12/h6,8-12H,2-5H2,1H3,(H,25,28,29)
InChIKeyIUZBXJUACQWCCF-UHFFFAOYSA-N
XLogP3.19
TPSA118.72 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.42
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 4-[7-methyl-8-oxo-2-[[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]purin-9-yl]cyclohexane-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[7-methyl-8-oxo-2-[[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]purin-9-yl]cyclohexane-1-carbonitrile?
The IUPAC name of 4-[7-methyl-8-oxo-2-[[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]purin-9-yl]cyclohexane-1-carbonitrile (CID 156576534) is 4-[7-methyl-8-oxo-2-[[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]purin-9-yl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-[7-methyl-8-oxo-2-[[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]purin-9-yl]cyclohexane-1-carbonitrile?
The canonical SMILES for 4-[7-methyl-8-oxo-2-[[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]purin-9-yl]cyclohexane-1-carbonitrile is Cn1c(=O)n(C2CCC(C#N)CC2)c2nc(Nc3cn4ncnc4cc3C(F)(F)F)ncc21.
What is the InChIKey of 4-[7-methyl-8-oxo-2-[[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]purin-9-yl]cyclohexane-1-carbonitrile?
The InChIKey is IUZBXJUACQWCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N9O/c1-30-15-8-25-18(28-14-9-31-16(26-10-27-31)6-13(14)20(21,22)23)29-17(15)32(19(30)33)12-4-2-11(7-24)3-5-12/h6,8-12H,2-5H2,1H3,(H,25,28,29).
What are the key properties of 4-[7-methyl-8-oxo-2-[[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]purin-9-yl]cyclohexane-1-carbonitrile?
4-[7-methyl-8-oxo-2-[[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]purin-9-yl]cyclohexane-1-carbonitrile has a molecular weight of 457.42 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-methyl-8-oxo-2-[[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]purin-9-yl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 156576534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).