3-[3-(2-chloro-6-methyl-4-pyridinyl)-5-[(4-hydroxyoxolan-3-yl)amino]pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile

C23H19ClN6O2 — CID 157038459

IUPAC3-[3-(2-chloro-6-methyl-4-pyridinyl)-5-[(4-hydroxyoxolan-3-yl)amino]pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile
SMILESCc1cc(-c2c(-c3cccc(C#N)c3)nn3ccc(NC4COCC4O)nc23)cc(Cl)n1
InChIInChI=1S/C23H19ClN6O2/c1-13-7-16(9-19(24)26-13)21-22(15-4-2-3-14(8-15)10-25)29-30-6-5-20(28-23(21)30)27-17-11-32-12-18(17)31/h2-9,17-18,31H,11-12H2,1H3,(H,27,28)
InChIKeySOSDXHQMEOBRJY-UHFFFAOYSA-N
MW446.90 g/mol
LogP3.46
Rot. Bonds4

About 3-[3-(2-chloro-6-methyl-4-pyridinyl)-5-[(4-hydroxyoxolan-3-yl)amino]pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile

3-[3-(2-chloro-6-methyl-4-pyridinyl)-5-[(4-hydroxyoxolan-3-yl)amino]pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile (PubChem CID 157038459) has the molecular formula C23H19ClN6O2 and a molecular weight of 446.90 g/mol. Its IUPAC name is 3-[3-(2-chloro-6-methyl-4-pyridinyl)-5-[(4-hydroxyoxolan-3-yl)amino]pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[3-(2-chloro-6-methyl-4-pyridinyl)-5-[(4-hydroxyoxolan-3-yl)amino]pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile
PubChem CID157038459
Molecular FormulaC23H19ClN6O2
Molecular Weight446.90 g/mol
Exact Mass446.13
IUPAC Name3-[3-(2-chloro-6-methyl-4-pyridinyl)-5-[(4-hydroxyoxolan-3-yl)amino]pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile
SMILESCc1cc(-c2c(-c3cccc(C#N)c3)nn3ccc(NC4COCC4O)nc23)cc(Cl)n1
InChIInChI=1S/C23H19ClN6O2/c1-13-7-16(9-19(24)26-13)21-22(15-4-2-3-14(8-15)10-25)29-30-6-5-20(28-23(21)30)27-17-11-32-12-18(17)31/h2-9,17-18,31H,11-12H2,1H3,(H,27,28)
InChIKeySOSDXHQMEOBRJY-UHFFFAOYSA-N
XLogP3.46
TPSA108.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.90
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

3-[3-(2-chloro-6-methyl-4-pyridinyl)-5-[[(3S)-oxolan-3-yl]amino]pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile
CID 157038432
3-[3-(2-chloro-6-methyl-4-pyridinyl)-5-[[(2R)-2-hydroxypropyl]amino]pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile
CID 157038671
3-(2-chloro-6-methyl-4-pyridinyl)-2-(3-cyanophenyl)-N-[(3S,4S)-4-hydroxypyrrolidin-3-yl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 168819667
1-(2-aminoethyl)-3-[3-(2-chloro-6-methyl-4-pyridinyl)-2-(3-cyanophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]urea
CID 157038390
3-[3-(2-chloro-6-methyl-4-pyridinyl)-5-[[(1R)-1-[(6S)-4,7-dioxaspiro[2.4]hept-1-en-6-yl]ethyl]amino]pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile
CID 166829313
3-[5-chloro-3-(2,6-dimethyl-4-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile
CID 157038252
3-[3-(2,6-dimethyl-4-pyridinyl)-5-[(1-methyl-2-oxopiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile
CID 157038163
3-(2-chloro-6-methyl-4-pyridinyl)-2-(3-cyanophenyl)-N-(2-cyanopropan-2-yl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 157038445
3-[3-(2-chloro-6-methyl-4-pyridinyl)-5-(1-imino-1-oxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile
CID 157038437
3-(2-chloro-6-methyl-4-pyridinyl)-2-[3-(methylamino)phenyl]-N-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-5-amine
CID 157038268
3-[3-(2-chloro-6-methyl-4-pyridinyl)-2-(3-cyanophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2,2-dimethylpropanamide
CID 175885580
tert-butyl (3S)-3-[[3-(2-chloro-6-methyl-4-pyridinyl)-2-(3-cyanophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]carbamoylamino]pyrrolidine-1-carboxylate
CID 157038407

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-chloro-6-methyl-4-pyridinyl)-5-[(4-hydroxyoxolan-3-yl)amino]pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile?
The IUPAC name of 3-[3-(2-chloro-6-methyl-4-pyridinyl)-5-[(4-hydroxyoxolan-3-yl)amino]pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile (CID 157038459) is 3-[3-(2-chloro-6-methyl-4-pyridinyl)-5-[(4-hydroxyoxolan-3-yl)amino]pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile.
What is the SMILES notation for 3-[3-(2-chloro-6-methyl-4-pyridinyl)-5-[(4-hydroxyoxolan-3-yl)amino]pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile?
The canonical SMILES for 3-[3-(2-chloro-6-methyl-4-pyridinyl)-5-[(4-hydroxyoxolan-3-yl)amino]pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile is Cc1cc(-c2c(-c3cccc(C#N)c3)nn3ccc(NC4COCC4O)nc23)cc(Cl)n1.
What is the InChIKey of 3-[3-(2-chloro-6-methyl-4-pyridinyl)-5-[(4-hydroxyoxolan-3-yl)amino]pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile?
The InChIKey is SOSDXHQMEOBRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN6O2/c1-13-7-16(9-19(24)26-13)21-22(15-4-2-3-14(8-15)10-25)29-30-6-5-20(28-23(21)30)27-17-11-32-12-18(17)31/h2-9,17-18,31H,11-12H2,1H3,(H,27,28).
What are the key properties of 3-[3-(2-chloro-6-methyl-4-pyridinyl)-5-[(4-hydroxyoxolan-3-yl)amino]pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile?
3-[3-(2-chloro-6-methyl-4-pyridinyl)-5-[(4-hydroxyoxolan-3-yl)amino]pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile has a molecular weight of 446.90 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-chloro-6-methyl-4-pyridinyl)-5-[(4-hydroxyoxolan-3-yl)amino]pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 157038459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).