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

C27H22ClN9O — CID 118481982

IUPAC1-[[4-[[4-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one
SMILESO=c1ccccn1Cc1ccc(Cn2cc3c(NCc4cc(Cl)ccc4-n4cncn4)ncnc3n2)cc1
InChIInChI=1S/C27H22ClN9O/c28-22-8-9-24(37-18-29-16-33-37)21(11-22)12-30-26-23-15-36(34-27(23)32-17-31-26)14-20-6-4-19(5-7-20)13-35-10-2-1-3-25(35)38/h1-11,15-18H,12-14H2,(H,30,31,32,34)
InChIKeyQLAHCEZNAMXDRF-UHFFFAOYSA-N
MW523.99 g/mol
LogP3.93
Rot. Bonds8

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

1-[[4-[[4-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one (PubChem CID 118481982) has the molecular formula C27H22ClN9O and a molecular weight of 523.99 g/mol. Its IUPAC name is 1-[[4-[[4-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one.

Molecular Properties

Compound Name1-[[4-[[4-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one
PubChem CID118481982
Molecular FormulaC27H22ClN9O
Molecular Weight523.99 g/mol
Exact Mass523.16
IUPAC Name1-[[4-[[4-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one
SMILESO=c1ccccn1Cc1ccc(Cn2cc3c(NCc4cc(Cl)ccc4-n4cncn4)ncnc3n2)cc1
InChIInChI=1S/C27H22ClN9O/c28-22-8-9-24(37-18-29-16-33-37)21(11-22)12-30-26-23-15-36(34-27(23)32-17-31-26)14-20-6-4-19(5-7-20)13-35-10-2-1-3-25(35)38/h1-11,15-18H,12-14H2,(H,30,31,32,34)
InChIKeyQLAHCEZNAMXDRF-UHFFFAOYSA-N
XLogP3.93
TPSA108.34 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.99
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Related Compounds

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
5-chloro-1-[[4-[[4-[(2-fluoro-3-methoxyphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one
CID 118482512
tert-butyl 6-fluoro-4-methyl-5-[[[2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-1,3-dihydroisoindole-2-carboxylate
CID 118482581
3-fluoro-4-methoxy-2-[[[2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzonitrile
CID 118482220
N-[[3-(aminomethyl)phenyl]methyl]-2-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 118482532
N-[(4-chloro-3-methoxyphenyl)methyl]-2-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 118482344
2-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-N-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 118482168
1-[[4-[[4-[[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one
CID 118482387
1-[[4-[[4-[(6-amino-2,4-dimethyl-3-pyridinyl)methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]-3-methylpyrimidine-2,4-dione
CID 118482326
N-benzyl-5-chloro-2-(1,2,4-triazol-1-yl)aniline
CID 43231355
N-[(2-fluoro-3,6-dimethoxyphenyl)methyl]-2-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 118482100
N-[(5-chloro-2-cyanophenyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
CID 121365097

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[4-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one?
The IUPAC name of 1-[[4-[[4-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one (CID 118481982) is 1-[[4-[[4-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one.
What is the SMILES notation for 1-[[4-[[4-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one?
The canonical SMILES for 1-[[4-[[4-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one is O=c1ccccn1Cc1ccc(Cn2cc3c(NCc4cc(Cl)ccc4-n4cncn4)ncnc3n2)cc1.
What is the InChIKey of 1-[[4-[[4-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one?
The InChIKey is QLAHCEZNAMXDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN9O/c28-22-8-9-24(37-18-29-16-33-37)21(11-22)12-30-26-23-15-36(34-27(23)32-17-31-26)14-20-6-4-19(5-7-20)13-35-10-2-1-3-25(35)38/h1-11,15-18H,12-14H2,(H,30,31,32,34).
What are the key properties of 1-[[4-[[4-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one?
1-[[4-[[4-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one has a molecular weight of 523.99 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[[4-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methylamino]pyrazolo[3,4-d]pyrimidin-2-yl]methyl]phenyl]methyl]pyridin-2-one is sourced from PubChem (CID 118481982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).