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

C20H18F3N9O2 — CID 175866887

IUPAC4-[7-methyl-2-[[7-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]-8-oxopurin-9-yl]oxane-4-carbonitrile
SMILESCc1cc2nc(C(F)(F)F)nn2cc1Nc1ncc2c(n1)n(C1(C#N)CCOCC1)c(=O)n2C
InChIInChI=1S/C20H18F3N9O2/c1-11-7-14-27-16(20(21,22)23)29-31(14)9-12(11)26-17-25-8-13-15(28-17)32(18(33)30(13)2)19(10-24)3-5-34-6-4-19/h7-9H,3-6H2,1-2H3,(H,25,26,28)
InChIKeyAMDSFFNAZMECTJ-UHFFFAOYSA-N
MW473.42 g/mol
LogP2.27
Rot. Bonds3

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

4-[7-methyl-2-[[7-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]-8-oxopurin-9-yl]oxane-4-carbonitrile (PubChem CID 175866887) has the molecular formula C20H18F3N9O2 and a molecular weight of 473.42 g/mol. Its IUPAC name is 4-[7-methyl-2-[[7-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]-8-oxopurin-9-yl]oxane-4-carbonitrile.

Molecular Properties

Compound Name4-[7-methyl-2-[[7-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]-8-oxopurin-9-yl]oxane-4-carbonitrile
PubChem CID175866887
Molecular FormulaC20H18F3N9O2
Molecular Weight473.42 g/mol
Exact Mass473.15
IUPAC Name4-[7-methyl-2-[[7-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]-8-oxopurin-9-yl]oxane-4-carbonitrile
SMILESCc1cc2nc(C(F)(F)F)nn2cc1Nc1ncc2c(n1)n(C1(C#N)CCOCC1)c(=O)n2C
InChIInChI=1S/C20H18F3N9O2/c1-11-7-14-27-16(20(21,22)23)29-31(14)9-12(11)26-17-25-8-13-15(28-17)32(18(33)30(13)2)19(10-24)3-5-34-6-4-19/h7-9H,3-6H2,1-2H3,(H,25,26,28)
InChIKeyAMDSFFNAZMECTJ-UHFFFAOYSA-N
XLogP2.27
TPSA127.95 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.42
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of 4-[7-methyl-2-[[7-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]-8-oxopurin-9-yl]oxane-4-carbonitrile?
The IUPAC name of 4-[7-methyl-2-[[7-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]-8-oxopurin-9-yl]oxane-4-carbonitrile (CID 175866887) is 4-[7-methyl-2-[[7-methyl-2-(trifluoromethyl)-[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-methyl-2-[[7-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]-8-oxopurin-9-yl]oxane-4-carbonitrile?
The canonical SMILES for 4-[7-methyl-2-[[7-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]-8-oxopurin-9-yl]oxane-4-carbonitrile is Cc1cc2nc(C(F)(F)F)nn2cc1Nc1ncc2c(n1)n(C1(C#N)CCOCC1)c(=O)n2C.
What is the InChIKey of 4-[7-methyl-2-[[7-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]-8-oxopurin-9-yl]oxane-4-carbonitrile?
The InChIKey is AMDSFFNAZMECTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N9O2/c1-11-7-14-27-16(20(21,22)23)29-31(14)9-12(11)26-17-25-8-13-15(28-17)32(18(33)30(13)2)19(10-24)3-5-34-6-4-19/h7-9H,3-6H2,1-2H3,(H,25,26,28).
What are the key properties of 4-[7-methyl-2-[[7-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]-8-oxopurin-9-yl]oxane-4-carbonitrile?
4-[7-methyl-2-[[7-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]-8-oxopurin-9-yl]oxane-4-carbonitrile has a molecular weight of 473.42 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-methyl-2-[[7-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]-8-oxopurin-9-yl]oxane-4-carbonitrile is sourced from PubChem (CID 175866887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).