2-[3-[[4-[6-amino-5-chloro-2-(2,3-dimethylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-1-methylpyrazol-5-yl]propan-2-ol

C22H25ClN8O — CID 170174681

IUPAC2-[3-[[4-[6-amino-5-chloro-2-(2,3-dimethylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-1-methylpyrazol-5-yl]propan-2-ol
SMILESCc1cccc(-c2nc(N)c(Cl)c(-c3cn(Cc4cc(C(C)(C)O)n(C)n4)nn3)n2)c1C
InChIInChI=1S/C22H25ClN8O/c1-12-7-6-8-15(13(12)2)21-25-19(18(23)20(24)26-21)16-11-31(29-27-16)10-14-9-17(22(3,4)32)30(5)28-14/h6-9,11,32H,10H2,1-5H3,(H2,24,25,26)
InChIKeyJZLWUIYYKYOZPV-UHFFFAOYSA-N
MW452.95 g/mol
LogP3.26
Rot. Bonds5

About 2-[3-[[4-[6-amino-5-chloro-2-(2,3-dimethylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-1-methylpyrazol-5-yl]propan-2-ol

2-[3-[[4-[6-amino-5-chloro-2-(2,3-dimethylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-1-methylpyrazol-5-yl]propan-2-ol (PubChem CID 170174681) has the molecular formula C22H25ClN8O and a molecular weight of 452.95 g/mol. Its IUPAC name is 2-[3-[[4-[6-amino-5-chloro-2-(2,3-dimethylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-1-methylpyrazol-5-yl]propan-2-ol.

Molecular Properties

Compound Name2-[3-[[4-[6-amino-5-chloro-2-(2,3-dimethylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-1-methylpyrazol-5-yl]propan-2-ol
PubChem CID170174681
Molecular FormulaC22H25ClN8O
Molecular Weight452.95 g/mol
Exact Mass452.18
IUPAC Name2-[3-[[4-[6-amino-5-chloro-2-(2,3-dimethylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-1-methylpyrazol-5-yl]propan-2-ol
SMILESCc1cccc(-c2nc(N)c(Cl)c(-c3cn(Cc4cc(C(C)(C)O)n(C)n4)nn3)n2)c1C
InChIInChI=1S/C22H25ClN8O/c1-12-7-6-8-15(13(12)2)21-25-19(18(23)20(24)26-21)16-11-31(29-27-16)10-14-9-17(22(3,4)32)30(5)28-14/h6-9,11,32H,10H2,1-5H3,(H2,24,25,26)
InChIKeyJZLWUIYYKYOZPV-UHFFFAOYSA-N
XLogP3.26
TPSA120.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.95
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[3-[[4-[6-amino-5-chloro-2-(2,3-dimethylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-1-methylpyrazol-5-yl]propan-2-ol with MolForge

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Related Compounds

3-[4-amino-5-chloro-6-[1-[[1-(oxetan-3-yl)pyrazol-3-yl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile
CID 168728241
3-[4-amino-6-[1-[(1,5-dimethylpyrazol-3-yl)methyl]triazol-4-yl]-5-fluoropyrimidin-2-yl]-2-methylbenzonitrile
CID 168728230
6-[1-[(6-cyclopropyl-2-pyridinyl)methyl]triazol-4-yl]-2-(2,3-dimethylphenyl)-5-fluoropyrimidin-4-amine
CID 170174620
3-[4-amino-5-fluoro-6-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-fluorobenzonitrile
CID 168728258
2-(2,3-dimethylphenyl)-5-fluoro-6-[1-[[6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-amine
CID 170174669
3-[4-amino-5-fluoro-6-[1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-ylmethyl)triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile
CID 162349444
3-[4-amino-5-fluoro-6-[1-[[1-(oxan-4-yl)pyrazol-3-yl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile
CID 168728355
6-[[4-[6-amino-2-(3-cyano-2-methylphenyl)-5-fluoropyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-sulfonamide
CID 170175499
3-[4-amino-6-[1-[[3-(ethoxymethoxy)-6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]-5-fluoropyrimidin-2-yl]-2-methylbenzonitrile
CID 168728242
1-[(5-chloro-1-methylpyrazol-3-yl)methyl]triazol-4-amine
CID 165481119
3-[2-amino-5-fluoro-6-[1-[(1-methylpyrazol-3-yl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile
CID 168728365
8-chloro-4-[1-[(1-propan-2-ylpyrazol-3-yl)methyl]triazol-4-yl]quinazolin-2-amine
CID 135382314

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-[6-amino-5-chloro-2-(2,3-dimethylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-1-methylpyrazol-5-yl]propan-2-ol?
The IUPAC name of 2-[3-[[4-[6-amino-5-chloro-2-(2,3-dimethylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-1-methylpyrazol-5-yl]propan-2-ol (CID 170174681) is 2-[3-[[4-[6-amino-5-chloro-2-(2,3-dimethylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-1-methylpyrazol-5-yl]propan-2-ol.
What is the SMILES notation for 2-[3-[[4-[6-amino-5-chloro-2-(2,3-dimethylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-1-methylpyrazol-5-yl]propan-2-ol?
The canonical SMILES for 2-[3-[[4-[6-amino-5-chloro-2-(2,3-dimethylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-1-methylpyrazol-5-yl]propan-2-ol is Cc1cccc(-c2nc(N)c(Cl)c(-c3cn(Cc4cc(C(C)(C)O)n(C)n4)nn3)n2)c1C.
What is the InChIKey of 2-[3-[[4-[6-amino-5-chloro-2-(2,3-dimethylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-1-methylpyrazol-5-yl]propan-2-ol?
The InChIKey is JZLWUIYYKYOZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN8O/c1-12-7-6-8-15(13(12)2)21-25-19(18(23)20(24)26-21)16-11-31(29-27-16)10-14-9-17(22(3,4)32)30(5)28-14/h6-9,11,32H,10H2,1-5H3,(H2,24,25,26).
What are the key properties of 2-[3-[[4-[6-amino-5-chloro-2-(2,3-dimethylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-1-methylpyrazol-5-yl]propan-2-ol?
2-[3-[[4-[6-amino-5-chloro-2-(2,3-dimethylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-1-methylpyrazol-5-yl]propan-2-ol has a molecular weight of 452.95 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-[6-amino-5-chloro-2-(2,3-dimethylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-1-methylpyrazol-5-yl]propan-2-ol is sourced from PubChem (CID 170174681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).