4-[7-(fluoromethyl)-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-8-oxopurin-9-yl]oxane-4-carbonitrile

C19H18FN9O2 — CID 172715716

IUPAC4-[7-(fluoromethyl)-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-8-oxopurin-9-yl]oxane-4-carbonitrile
SMILESCc1cc2ncnn2cc1Nc1ncc2c(n1)n(C1(C#N)CCOCC1)c(=O)n2CF
InChIInChI=1S/C19H18FN9O2/c1-12-6-15-23-11-24-28(15)8-13(12)25-17-22-7-14-16(26-17)29(18(30)27(14)10-20)19(9-21)2-4-31-5-3-19/h6-8,11H,2-5,10H2,1H3,(H,22,25,26)
InChIKeyFVJQJMKSGUPWES-UHFFFAOYSA-N
MW423.41 g/mol
LogP1.64
Rot. Bonds4

About 4-[7-(fluoromethyl)-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-8-oxopurin-9-yl]oxane-4-carbonitrile

4-[7-(fluoromethyl)-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-8-oxopurin-9-yl]oxane-4-carbonitrile (PubChem CID 172715716) has the molecular formula C19H18FN9O2 and a molecular weight of 423.41 g/mol. Its IUPAC name is 4-[7-(fluoromethyl)-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-8-oxopurin-9-yl]oxane-4-carbonitrile.

Molecular Properties

Compound Name4-[7-(fluoromethyl)-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-8-oxopurin-9-yl]oxane-4-carbonitrile
PubChem CID172715716
Molecular FormulaC19H18FN9O2
Molecular Weight423.41 g/mol
Exact Mass423.16
IUPAC Name4-[7-(fluoromethyl)-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-8-oxopurin-9-yl]oxane-4-carbonitrile
SMILESCc1cc2ncnn2cc1Nc1ncc2c(n1)n(C1(C#N)CCOCC1)c(=O)n2CF
InChIInChI=1S/C19H18FN9O2/c1-12-6-15-23-11-24-28(15)8-13(12)25-17-22-7-14-16(26-17)29(18(30)27(14)10-20)19(9-21)2-4-31-5-3-19/h6-8,11H,2-5,10H2,1H3,(H,22,25,26)
InChIKeyFVJQJMKSGUPWES-UHFFFAOYSA-N
XLogP1.64
TPSA127.95 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.41
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 4-[7-(fluoromethyl)-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-8-oxopurin-9-yl]oxane-4-carbonitrile?
The IUPAC name of 4-[7-(fluoromethyl)-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-8-oxopurin-9-yl]oxane-4-carbonitrile (CID 172715716) is 4-[7-(fluoromethyl)-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-8-oxopurin-9-yl]oxane-4-carbonitrile.
What is the SMILES notation for 4-[7-(fluoromethyl)-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-8-oxopurin-9-yl]oxane-4-carbonitrile?
The canonical SMILES for 4-[7-(fluoromethyl)-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-8-oxopurin-9-yl]oxane-4-carbonitrile is Cc1cc2ncnn2cc1Nc1ncc2c(n1)n(C1(C#N)CCOCC1)c(=O)n2CF.
What is the InChIKey of 4-[7-(fluoromethyl)-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-8-oxopurin-9-yl]oxane-4-carbonitrile?
The InChIKey is FVJQJMKSGUPWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN9O2/c1-12-6-15-23-11-24-28(15)8-13(12)25-17-22-7-14-16(26-17)29(18(30)27(14)10-20)19(9-21)2-4-31-5-3-19/h6-8,11H,2-5,10H2,1H3,(H,22,25,26).
What are the key properties of 4-[7-(fluoromethyl)-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-8-oxopurin-9-yl]oxane-4-carbonitrile?
4-[7-(fluoromethyl)-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-8-oxopurin-9-yl]oxane-4-carbonitrile has a molecular weight of 423.41 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(fluoromethyl)-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-8-oxopurin-9-yl]oxane-4-carbonitrile is sourced from PubChem (CID 172715716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).