9-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]-2-[(7-fluoro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-7-methylpurin-8-one

C18H18F3N9O — CID 176684561

IUPAC9-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]-2-[(7-fluoro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-7-methylpurin-8-one
SMILESCN1CC[C@@H](n2c(=O)n(C)c3cnc(Nc4cn5ncnc5cc4F)nc32)C(F)(F)C1
InChIInChI=1S/C18H18F3N9O/c1-27-4-3-13(18(20,21)8-27)30-15-12(28(2)17(30)31)6-22-16(26-15)25-11-7-29-14(5-10(11)19)23-9-24-29/h5-7,9,13H,3-4,8H2,1-2H3,(H,22,25,26)/t13-/m1/s1
InChIKeyDCNXLQNOMXXXAF-CYBMUJFWSA-N
MW433.40 g/mol
LogP1.57
Rot. Bonds3

About 9-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]-2-[(7-fluoro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-7-methylpurin-8-one

9-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]-2-[(7-fluoro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-7-methylpurin-8-one (PubChem CID 176684561) has the molecular formula C18H18F3N9O and a molecular weight of 433.40 g/mol. Its IUPAC name is 9-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]-2-[(7-fluoro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-7-methylpurin-8-one.

Molecular Properties

Compound Name9-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]-2-[(7-fluoro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-7-methylpurin-8-one
PubChem CID176684561
Molecular FormulaC18H18F3N9O
Molecular Weight433.40 g/mol
Exact Mass433.16
IUPAC Name9-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]-2-[(7-fluoro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-7-methylpurin-8-one
SMILESCN1CC[C@@H](n2c(=O)n(C)c3cnc(Nc4cn5ncnc5cc4F)nc32)C(F)(F)C1
InChIInChI=1S/C18H18F3N9O/c1-27-4-3-13(18(20,21)8-27)30-15-12(28(2)17(30)31)6-22-16(26-15)25-11-7-29-14(5-10(11)19)23-9-24-29/h5-7,9,13H,3-4,8H2,1-2H3,(H,22,25,26)/t13-/m1/s1
InChIKeyDCNXLQNOMXXXAF-CYBMUJFWSA-N
XLogP1.57
TPSA98.17 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.40
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 9-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]-2-[(7-fluoro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-7-methylpurin-8-one with MolForge

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Related Compounds

9-[(4S)-3,3-difluoro-1-propan-2-ylpiperidin-4-yl]-7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]purin-8-one
CID 176684559
9-[(4R)-3,3-difluoro-1-propan-2-ylpiperidin-4-yl]-7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]purin-8-one
CID 176684558
1-(3,3-difluoro-1-methylpiperidin-4-yl)-3-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 155365171
4-[7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-8-oxopurin-9-yl]cyclohexane-1-carbonitrile
CID 156576393
7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-(4-oxaspiro[2.5]octan-7-yl)purin-8-one
CID 164544811
7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-(2-oxospiro[3.3]heptan-6-yl)purin-8-one
CID 172691208
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
9-(3-hydroxy-3-methylcyclohexyl)-7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]purin-8-one
CID 156576424
7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-[(3S)-thiolan-3-yl]purin-8-one;propane
CID 176918948
2-[(4R)-4-[7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-8-oxopurin-9-yl]-2-bicyclo[3.1.1]heptanyl]acetonitrile
CID 176919178
9-(1-adamantyl)-2-[(7-chloro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-7-methylpurin-8-one
CID 167255418
7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-(4-oxo-1-adamantyl)purin-8-one
CID 156571209

Frequently Asked Questions

What is the IUPAC name of 9-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]-2-[(7-fluoro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-7-methylpurin-8-one?
The IUPAC name of 9-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]-2-[(7-fluoro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-7-methylpurin-8-one (CID 176684561) is 9-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]-2-[(7-fluoro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-7-methylpurin-8-one.
What is the SMILES notation for 9-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]-2-[(7-fluoro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-7-methylpurin-8-one?
The canonical SMILES for 9-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]-2-[(7-fluoro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-7-methylpurin-8-one is CN1CC[C@@H](n2c(=O)n(C)c3cnc(Nc4cn5ncnc5cc4F)nc32)C(F)(F)C1.
What is the InChIKey of 9-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]-2-[(7-fluoro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-7-methylpurin-8-one?
The InChIKey is DCNXLQNOMXXXAF-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H18F3N9O/c1-27-4-3-13(18(20,21)8-27)30-15-12(28(2)17(30)31)6-22-16(26-15)25-11-7-29-14(5-10(11)19)23-9-24-29/h5-7,9,13H,3-4,8H2,1-2H3,(H,22,25,26)/t13-/m1/s1.
What are the key properties of 9-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]-2-[(7-fluoro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-7-methylpurin-8-one?
9-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]-2-[(7-fluoro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-7-methylpurin-8-one has a molecular weight of 433.40 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]-2-[(7-fluoro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-7-methylpurin-8-one is sourced from PubChem (CID 176684561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).