4-amino-5-cyclopropyl-5-pyridin-2-yl-2-[8-(3,3,4,4-tetrafluoropentyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one

C24H21F4N9O — CID 145404361

IUPAC4-amino-5-cyclopropyl-5-pyridin-2-yl-2-[8-(3,3,4,4-tetrafluoropentyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC(F)(F)C(F)(F)CCc1nc(-c2nc(N)c3c(n2)NC(=O)C3(c2ccccn2)C2CC2)cn2ncnc12
InChIInChI=1S/C24H21F4N9O/c1-22(25,26)23(27,28)8-7-13-20-31-11-32-37(20)10-14(33-13)18-34-17(29)16-19(35-18)36-21(38)24(16,12-5-6-12)15-4-2-3-9-30-15/h2-4,9-12H,5-8H2,1H3,(H3,29,34,35,36,38)
InChIKeyLKGSXNISZNBLKP-UHFFFAOYSA-N
MW527.49 g/mol
LogP3.43
Rot. Bonds7

About 4-amino-5-cyclopropyl-5-pyridin-2-yl-2-[8-(3,3,4,4-tetrafluoropentyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one

4-amino-5-cyclopropyl-5-pyridin-2-yl-2-[8-(3,3,4,4-tetrafluoropentyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 145404361) has the molecular formula C24H21F4N9O and a molecular weight of 527.49 g/mol. Its IUPAC name is 4-amino-5-cyclopropyl-5-pyridin-2-yl-2-[8-(3,3,4,4-tetrafluoropentyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-5-cyclopropyl-5-pyridin-2-yl-2-[8-(3,3,4,4-tetrafluoropentyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID145404361
Molecular FormulaC24H21F4N9O
Molecular Weight527.49 g/mol
Exact Mass527.18
IUPAC Name4-amino-5-cyclopropyl-5-pyridin-2-yl-2-[8-(3,3,4,4-tetrafluoropentyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC(F)(F)C(F)(F)CCc1nc(-c2nc(N)c3c(n2)NC(=O)C3(c2ccccn2)C2CC2)cn2ncnc12
InChIInChI=1S/C24H21F4N9O/c1-22(25,26)23(27,28)8-7-13-20-31-11-32-37(20)10-14(33-13)18-34-17(29)16-19(35-18)36-21(38)24(16,12-5-6-12)15-4-2-3-9-30-15/h2-4,9-12H,5-8H2,1H3,(H3,29,34,35,36,38)
InChIKeyLKGSXNISZNBLKP-UHFFFAOYSA-N
XLogP3.43
TPSA136.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.49
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 4-amino-5-cyclopropyl-5-pyridin-2-yl-2-[8-(3,3,4,4-tetrafluoropentyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one with MolForge

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Related Compounds

N-[5-(2-Fluorophenyl)-1h-Pyrrolo[2,3-B]pyridin-3-Yl]-5-({[(3r,4r)-3-Fluoropiperidin-4-Yl]methyl}amino)pyrazolo[1,5-A]pyrimidine-3-Carboxamide
CID 71307955
(3S)-3-benzyl-3-methyl-5-[5-(2-methylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-1H-indol-2-one
CID 145946114
6-cyclopropyl-N-[5-pyridin-2-yl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
CID 53328814
6-cyclopropyl-N-[1-[(3-methylimidazol-4-yl)methyl]-3-pyridin-2-ylpyrazol-5-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
CID 53329351
US10399985, Example 31
CID 118278223
Jqez5
CID 121322599
1-[(3R)-3-[4-amino-3-[1-(2,2-difluoro-2-phenylethyl)triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 165368930
2-(4-fluorophenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone
CID 53326206
US10774086, Example 31
CID 134551762
US10774086, Example 12
CID 134551927
US10774086, Example 30
CID 134551973
1,1,5'-Trimethyl-2'-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]spiro[cyclohexane-4,7'-pyrrolo[3,2-d]pyrimidine]-6'-one
CID 167362923

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-cyclopropyl-5-pyridin-2-yl-2-[8-(3,3,4,4-tetrafluoropentyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-amino-5-cyclopropyl-5-pyridin-2-yl-2-[8-(3,3,4,4-tetrafluoropentyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 145404361) is 4-amino-5-cyclopropyl-5-pyridin-2-yl-2-[8-(3,3,4,4-tetrafluoropentyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-amino-5-cyclopropyl-5-pyridin-2-yl-2-[8-(3,3,4,4-tetrafluoropentyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-5-cyclopropyl-5-pyridin-2-yl-2-[8-(3,3,4,4-tetrafluoropentyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is CC(F)(F)C(F)(F)CCc1nc(-c2nc(N)c3c(n2)NC(=O)C3(c2ccccn2)C2CC2)cn2ncnc12.
What is the InChIKey of 4-amino-5-cyclopropyl-5-pyridin-2-yl-2-[8-(3,3,4,4-tetrafluoropentyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is LKGSXNISZNBLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F4N9O/c1-22(25,26)23(27,28)8-7-13-20-31-11-32-37(20)10-14(33-13)18-34-17(29)16-19(35-18)36-21(38)24(16,12-5-6-12)15-4-2-3-9-30-15/h2-4,9-12H,5-8H2,1H3,(H3,29,34,35,36,38).
What are the key properties of 4-amino-5-cyclopropyl-5-pyridin-2-yl-2-[8-(3,3,4,4-tetrafluoropentyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
4-amino-5-cyclopropyl-5-pyridin-2-yl-2-[8-(3,3,4,4-tetrafluoropentyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 527.49 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-cyclopropyl-5-pyridin-2-yl-2-[8-(3,3,4,4-tetrafluoropentyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 145404361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).