9-(4,4-difluorocyclohexyl)-7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]purin-8-one

C19H20F2N8O — CID 155521367

IUPAC9-(4,4-difluorocyclohexyl)-7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]purin-8-one
SMILESCc1cc2ncnn2cc1Nc1ncc2c(n1)n(C1CCC(F)(F)CC1)c(=O)n2C
InChIInChI=1S/C19H20F2N8O/c1-11-7-15-23-10-24-28(15)9-13(11)25-17-22-8-14-16(26-17)29(18(30)27(14)2)12-3-5-19(20,21)6-4-12/h7-10,12H,3-6H2,1-2H3,(H,22,25,26)
InChIKeyWBTHSHILSDFASZ-UHFFFAOYSA-N
MW414.42 g/mol
LogP2.98
Rot. Bonds3

About 9-(4,4-difluorocyclohexyl)-7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]purin-8-one

9-(4,4-difluorocyclohexyl)-7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]purin-8-one (PubChem CID 155521367) has the molecular formula C19H20F2N8O and a molecular weight of 414.42 g/mol. Its IUPAC name is 9-(4,4-difluorocyclohexyl)-7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]purin-8-one.

Molecular Properties

Compound Name9-(4,4-difluorocyclohexyl)-7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]purin-8-one
PubChem CID155521367
Molecular FormulaC19H20F2N8O
Molecular Weight414.42 g/mol
Exact Mass414.17
IUPAC Name9-(4,4-difluorocyclohexyl)-7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]purin-8-one
SMILESCc1cc2ncnn2cc1Nc1ncc2c(n1)n(C1CCC(F)(F)CC1)c(=O)n2C
InChIInChI=1S/C19H20F2N8O/c1-11-7-15-23-10-24-28(15)9-13(11)25-17-22-8-14-16(26-17)29(18(30)27(14)2)12-3-5-19(20,21)6-4-12/h7-10,12H,3-6H2,1-2H3,(H,22,25,26)
InChIKeyWBTHSHILSDFASZ-UHFFFAOYSA-N
XLogP2.98
TPSA94.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 9-(4,4-difluorocyclohexyl)-7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]purin-8-one?
The IUPAC name of 9-(4,4-difluorocyclohexyl)-7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]purin-8-one (CID 155521367) is 9-(4,4-difluorocyclohexyl)-7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]purin-8-one.
What is the SMILES notation for 9-(4,4-difluorocyclohexyl)-7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]purin-8-one?
The canonical SMILES for 9-(4,4-difluorocyclohexyl)-7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]purin-8-one is Cc1cc2ncnn2cc1Nc1ncc2c(n1)n(C1CCC(F)(F)CC1)c(=O)n2C.
What is the InChIKey of 9-(4,4-difluorocyclohexyl)-7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]purin-8-one?
The InChIKey is WBTHSHILSDFASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N8O/c1-11-7-15-23-10-24-28(15)9-13(11)25-17-22-8-14-16(26-17)29(18(30)27(14)2)12-3-5-19(20,21)6-4-12/h7-10,12H,3-6H2,1-2H3,(H,22,25,26).
What are the key properties of 9-(4,4-difluorocyclohexyl)-7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]purin-8-one?
9-(4,4-difluorocyclohexyl)-7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]purin-8-one has a molecular weight of 414.42 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4,4-difluorocyclohexyl)-7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]purin-8-one is sourced from PubChem (CID 155521367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).