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

C23H19ClN6O — CID 157038432

IUPAC3-[3-(2-chloro-6-methyl-4-pyridinyl)-5-[[(3S)-oxolan-3-yl]amino]pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile
SMILESCc1cc(-c2c(-c3cccc(C#N)c3)nn3ccc(N[C@H]4CCOC4)nc23)cc(Cl)n1
InChIInChI=1S/C23H19ClN6O/c1-14-9-17(11-19(24)26-14)21-22(16-4-2-3-15(10-16)12-25)29-30-7-5-20(28-23(21)30)27-18-6-8-31-13-18/h2-5,7,9-11,18H,6,8,13H2,1H3,(H,27,28)/t18-/m0/s1
InChIKeyOCEXKHNSXPSCST-SFHVURJKSA-N
MW430.90 g/mol
LogP4.49
Rot. Bonds4

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

3-[3-(2-chloro-6-methyl-4-pyridinyl)-5-[[(3S)-oxolan-3-yl]amino]pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile (PubChem CID 157038432) has the molecular formula C23H19ClN6O and a molecular weight of 430.90 g/mol. Its IUPAC name is 3-[3-(2-chloro-6-methyl-4-pyridinyl)-5-[[(3S)-oxolan-3-yl]amino]pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[3-(2-chloro-6-methyl-4-pyridinyl)-5-[[(3S)-oxolan-3-yl]amino]pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile
PubChem CID157038432
Molecular FormulaC23H19ClN6O
Molecular Weight430.90 g/mol
Exact Mass430.13
IUPAC Name3-[3-(2-chloro-6-methyl-4-pyridinyl)-5-[[(3S)-oxolan-3-yl]amino]pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile
SMILESCc1cc(-c2c(-c3cccc(C#N)c3)nn3ccc(N[C@H]4CCOC4)nc23)cc(Cl)n1
InChIInChI=1S/C23H19ClN6O/c1-14-9-17(11-19(24)26-14)21-22(16-4-2-3-15(10-16)12-25)29-30-7-5-20(28-23(21)30)27-18-6-8-31-13-18/h2-5,7,9-11,18H,6,8,13H2,1H3,(H,27,28)/t18-/m0/s1
InChIKeyOCEXKHNSXPSCST-SFHVURJKSA-N
XLogP4.49
TPSA88.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.90
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(4-hydroxyoxolan-3-yl)amino]pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile
CID 157038459
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-(methylamino)phenyl]-N-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-5-amine
CID 157038268
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-[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
1-(2-aminoethyl)-3-[3-(2-chloro-6-methyl-4-pyridinyl)-2-(3-cyanophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]urea
CID 157038390
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
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-(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
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-[3-(2-chloro-6-methyl-4-pyridinyl)-2-(3-cyanophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2,2-dimethylpropanamide
CID 175885580

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-chloro-6-methyl-4-pyridinyl)-5-[[(3S)-oxolan-3-yl]amino]pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile?
The IUPAC name of 3-[3-(2-chloro-6-methyl-4-pyridinyl)-5-[[(3S)-oxolan-3-yl]amino]pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile (CID 157038432) is 3-[3-(2-chloro-6-methyl-4-pyridinyl)-5-[[(3S)-oxolan-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-[[(3S)-oxolan-3-yl]amino]pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile?
The canonical SMILES for 3-[3-(2-chloro-6-methyl-4-pyridinyl)-5-[[(3S)-oxolan-3-yl]amino]pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile is Cc1cc(-c2c(-c3cccc(C#N)c3)nn3ccc(N[C@H]4CCOC4)nc23)cc(Cl)n1.
What is the InChIKey of 3-[3-(2-chloro-6-methyl-4-pyridinyl)-5-[[(3S)-oxolan-3-yl]amino]pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile?
The InChIKey is OCEXKHNSXPSCST-SFHVURJKSA-N. The full InChI is InChI=1S/C23H19ClN6O/c1-14-9-17(11-19(24)26-14)21-22(16-4-2-3-15(10-16)12-25)29-30-7-5-20(28-23(21)30)27-18-6-8-31-13-18/h2-5,7,9-11,18H,6,8,13H2,1H3,(H,27,28)/t18-/m0/s1.
What are the key properties of 3-[3-(2-chloro-6-methyl-4-pyridinyl)-5-[[(3S)-oxolan-3-yl]amino]pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile?
3-[3-(2-chloro-6-methyl-4-pyridinyl)-5-[[(3S)-oxolan-3-yl]amino]pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile has a molecular weight of 430.90 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-chloro-6-methyl-4-pyridinyl)-5-[[(3S)-oxolan-3-yl]amino]pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 157038432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).