3-[9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7-(2-methoxyethyl)-8-oxopurin-2-yl]pyrazolo[1,5-a]pyridine-5-carbonitrile

C25H20FN7O3 — CID 67123617

IUPAC3-[9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7-(2-methoxyethyl)-8-oxopurin-2-yl]pyrazolo[1,5-a]pyridine-5-carbonitrile
SMILESCOCCn1c(=O)n(C2CCOc3c(F)cccc32)c2nc(-c3cnn4ccc(C#N)cc34)ncc21
InChIInChI=1S/C25H20FN7O3/c1-35-10-8-31-21-14-28-23(17-13-29-32-7-5-15(12-27)11-20(17)32)30-24(21)33(25(31)34)19-6-9-36-22-16(19)3-2-4-18(22)26/h2-5,7,11,13-14,19H,6,8-10H2,1H3
InChIKeyZHAGZQIZQGKBGJ-UHFFFAOYSA-N
MW485.48 g/mol
LogP2.94
Rot. Bonds5

About 3-[9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7-(2-methoxyethyl)-8-oxopurin-2-yl]pyrazolo[1,5-a]pyridine-5-carbonitrile

3-[9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7-(2-methoxyethyl)-8-oxopurin-2-yl]pyrazolo[1,5-a]pyridine-5-carbonitrile (PubChem CID 67123617) has the molecular formula C25H20FN7O3 and a molecular weight of 485.48 g/mol. Its IUPAC name is 3-[9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7-(2-methoxyethyl)-8-oxopurin-2-yl]pyrazolo[1,5-a]pyridine-5-carbonitrile.

Molecular Properties

Compound Name3-[9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7-(2-methoxyethyl)-8-oxopurin-2-yl]pyrazolo[1,5-a]pyridine-5-carbonitrile
PubChem CID67123617
Molecular FormulaC25H20FN7O3
Molecular Weight485.48 g/mol
Exact Mass485.16
IUPAC Name3-[9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7-(2-methoxyethyl)-8-oxopurin-2-yl]pyrazolo[1,5-a]pyridine-5-carbonitrile
SMILESCOCCn1c(=O)n(C2CCOc3c(F)cccc32)c2nc(-c3cnn4ccc(C#N)cc34)ncc21
InChIInChI=1S/C25H20FN7O3/c1-35-10-8-31-21-14-28-23(17-13-29-32-7-5-15(12-27)11-20(17)32)30-24(21)33(25(31)34)19-6-9-36-22-16(19)3-2-4-18(22)26/h2-5,7,11,13-14,19H,6,8-10H2,1H3
InChIKeyZHAGZQIZQGKBGJ-UHFFFAOYSA-N
XLogP2.94
TPSA112.26 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.48
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

3-[7-methyl-8-oxo-9-[(3S)-pyrrolidin-3-yl]purin-2-yl]pyrazolo[1,5-a]pyridine-5-carbonitrile
CID 67123682
3-[9-(8-fluoro-3,4-dihydro-2H-chromen-2-yl)-8-oxo-7H-purin-2-yl]pyrazolo[1,5-a]pyridine-5-carbonitrile
CID 67123718
3-[9-[(4R)-6,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-7-[3-(methylamino)propyl]-8-oxopurin-2-yl]benzimidazole-5-carbonitrile
CID 71096612
2-[(5-chloro-2-methoxy-3-pyridinyl)amino]-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7-(2-trimethylsilylethoxymethyl)purin-8-one
CID 90218386
tert-butyl N-[2-[2-(6-cyanobenzimidazol-1-yl)-9-(5,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-8-oxopurin-7-yl]ethyl]carbamate
CID 59726882
N-[3-[2-(6-cyanobenzimidazol-1-yl)-9-(5,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-8-oxopurin-7-yl]propyl]acetamide
CID 59727076
3-[8-oxo-9-[(3R)-pyrrolidin-3-yl]-7H-purin-2-yl]pyrazolo[1,5-a]pyridine-5-carbonitrile
CID 67123546
7-methyl-9-(oxan-4-yl)-2-pyrazolo[1,5-a]pyridin-3-ylpurin-8-one
CID 67123670
3-[9-[(1R,3R)-3-hydroxycyclohexyl]-8-oxo-7H-purin-2-yl]pyrazolo[1,5-a]pyridine-5-carbonitrile
CID 67123912
7-(2-oxopropyl)-9-[1-(2-oxopropyl)piperidin-4-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpurin-8-one
CID 67123999
1-[2-[2-(6-fluorobenzimidazol-1-yl)-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-8-oxopurin-7-yl]acetyl]pyrrolidine-2-carboxylic acid
CID 59727064
9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-fluorobenzimidazol-1-yl)-7-(2-methylpropyl)purin-8-one
CID 59726940

Frequently Asked Questions

What is the IUPAC name of 3-[9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7-(2-methoxyethyl)-8-oxopurin-2-yl]pyrazolo[1,5-a]pyridine-5-carbonitrile?
The IUPAC name of 3-[9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7-(2-methoxyethyl)-8-oxopurin-2-yl]pyrazolo[1,5-a]pyridine-5-carbonitrile (CID 67123617) is 3-[9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7-(2-methoxyethyl)-8-oxopurin-2-yl]pyrazolo[1,5-a]pyridine-5-carbonitrile.
What is the SMILES notation for 3-[9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7-(2-methoxyethyl)-8-oxopurin-2-yl]pyrazolo[1,5-a]pyridine-5-carbonitrile?
The canonical SMILES for 3-[9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7-(2-methoxyethyl)-8-oxopurin-2-yl]pyrazolo[1,5-a]pyridine-5-carbonitrile is COCCn1c(=O)n(C2CCOc3c(F)cccc32)c2nc(-c3cnn4ccc(C#N)cc34)ncc21.
What is the InChIKey of 3-[9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7-(2-methoxyethyl)-8-oxopurin-2-yl]pyrazolo[1,5-a]pyridine-5-carbonitrile?
The InChIKey is ZHAGZQIZQGKBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN7O3/c1-35-10-8-31-21-14-28-23(17-13-29-32-7-5-15(12-27)11-20(17)32)30-24(21)33(25(31)34)19-6-9-36-22-16(19)3-2-4-18(22)26/h2-5,7,11,13-14,19H,6,8-10H2,1H3.
What are the key properties of 3-[9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7-(2-methoxyethyl)-8-oxopurin-2-yl]pyrazolo[1,5-a]pyridine-5-carbonitrile?
3-[9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7-(2-methoxyethyl)-8-oxopurin-2-yl]pyrazolo[1,5-a]pyridine-5-carbonitrile has a molecular weight of 485.48 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7-(2-methoxyethyl)-8-oxopurin-2-yl]pyrazolo[1,5-a]pyridine-5-carbonitrile is sourced from PubChem (CID 67123617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).