1-[[4-[[4-[(6-chloro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one

C25H20ClN9O — CID 118482038

IUPAC1-[[4-[[4-[(6-chloro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one
SMILESO=c1ccccn1Cc1ccc(Cn2cc3c(NCc4nc5ccc(Cl)cn5n4)ncnc3n2)cc1
InChIInChI=1S/C25H20ClN9O/c26-19-8-9-22-30-21(31-35(22)14-19)11-27-24-20-15-34(32-25(20)29-16-28-24)13-18-6-4-17(5-7-18)12-33-10-2-1-3-23(33)36/h1-10,14-16H,11-13H2,(H,27,28,29,32)
InChIKeyIYWLYPFNKWVBLU-UHFFFAOYSA-N
MW497.95 g/mol
LogP3.39
Rot. Bonds7

About 1-[[4-[[4-[(6-chloro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one

1-[[4-[[4-[(6-chloro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one (PubChem CID 118482038) has the molecular formula C25H20ClN9O and a molecular weight of 497.95 g/mol. Its IUPAC name is 1-[[4-[[4-[(6-chloro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one.

Molecular Properties

Compound Name1-[[4-[[4-[(6-chloro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one
PubChem CID118482038
Molecular FormulaC25H20ClN9O
Molecular Weight497.95 g/mol
Exact Mass497.15
IUPAC Name1-[[4-[[4-[(6-chloro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one
SMILESO=c1ccccn1Cc1ccc(Cn2cc3c(NCc4nc5ccc(Cl)cn5n4)ncnc3n2)cc1
InChIInChI=1S/C25H20ClN9O/c26-19-8-9-22-30-21(31-35(22)14-19)11-27-24-20-15-34(32-25(20)29-16-28-24)13-18-6-4-17(5-7-18)12-33-10-2-1-3-23(33)36/h1-10,14-16H,11-13H2,(H,27,28,29,32)
InChIKeyIYWLYPFNKWVBLU-UHFFFAOYSA-N
XLogP3.39
TPSA107.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.95
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-[[4-[[4-[(6-chloro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[4-[(6-chloro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one?
The IUPAC name of 1-[[4-[[4-[(6-chloro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one (CID 118482038) is 1-[[4-[[4-[(6-chloro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one.
What is the SMILES notation for 1-[[4-[[4-[(6-chloro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one?
The canonical SMILES for 1-[[4-[[4-[(6-chloro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one is O=c1ccccn1Cc1ccc(Cn2cc3c(NCc4nc5ccc(Cl)cn5n4)ncnc3n2)cc1.
What is the InChIKey of 1-[[4-[[4-[(6-chloro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one?
The InChIKey is IYWLYPFNKWVBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN9O/c26-19-8-9-22-30-21(31-35(22)14-19)11-27-24-20-15-34(32-25(20)29-16-28-24)13-18-6-4-17(5-7-18)12-33-10-2-1-3-23(33)36/h1-10,14-16H,11-13H2,(H,27,28,29,32).
What are the key properties of 1-[[4-[[4-[(6-chloro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one?
1-[[4-[[4-[(6-chloro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one has a molecular weight of 497.95 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[[4-[(6-chloro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one is sourced from PubChem (CID 118482038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).