4-[3-[[1-(4-chloro-3-fluorophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]cyclohexan-1-ol

C19H18ClFN8O — CID 90655895

IUPAC4-[3-[[1-(4-chloro-3-fluorophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]cyclohexan-1-ol
SMILESOC1CCC(n2ccc(Nc3ncc4c(nnn4-c4ccc(Cl)c(F)c4)n3)n2)CC1
InChIInChI=1S/C19H18ClFN8O/c20-14-6-3-12(9-15(14)21)29-16-10-22-19(24-18(16)25-27-29)23-17-7-8-28(26-17)11-1-4-13(30)5-2-11/h3,6-11,13,30H,1-2,4-5H2,(H,22,23,24,26)
InChIKeyJAXREJPFRREIOP-UHFFFAOYSA-N
MW428.86 g/mol
LogP3.42
Rot. Bonds4

About 4-[3-[[1-(4-chloro-3-fluorophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]cyclohexan-1-ol

4-[3-[[1-(4-chloro-3-fluorophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]cyclohexan-1-ol (PubChem CID 90655895) has the molecular formula C19H18ClFN8O and a molecular weight of 428.86 g/mol. Its IUPAC name is 4-[3-[[1-(4-chloro-3-fluorophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[3-[[1-(4-chloro-3-fluorophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]cyclohexan-1-ol
PubChem CID90655895
Molecular FormulaC19H18ClFN8O
Molecular Weight428.86 g/mol
Exact Mass428.13
IUPAC Name4-[3-[[1-(4-chloro-3-fluorophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]cyclohexan-1-ol
SMILESOC1CCC(n2ccc(Nc3ncc4c(nnn4-c4ccc(Cl)c(F)c4)n3)n2)CC1
InChIInChI=1S/C19H18ClFN8O/c20-14-6-3-12(9-15(14)21)29-16-10-22-19(24-18(16)25-27-29)23-17-7-8-28(26-17)11-1-4-13(30)5-2-11/h3,6-11,13,30H,1-2,4-5H2,(H,22,23,24,26)
InChIKeyJAXREJPFRREIOP-UHFFFAOYSA-N
XLogP3.42
TPSA106.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.86
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[3-[[1-(4-chloro-3-fluorophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]cyclohexan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[1-(4-chloro-3-fluorophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]cyclohexan-1-ol?
The IUPAC name of 4-[3-[[1-(4-chloro-3-fluorophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]cyclohexan-1-ol (CID 90655895) is 4-[3-[[1-(4-chloro-3-fluorophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[3-[[1-(4-chloro-3-fluorophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[3-[[1-(4-chloro-3-fluorophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]cyclohexan-1-ol is OC1CCC(n2ccc(Nc3ncc4c(nnn4-c4ccc(Cl)c(F)c4)n3)n2)CC1.
What is the InChIKey of 4-[3-[[1-(4-chloro-3-fluorophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]cyclohexan-1-ol?
The InChIKey is JAXREJPFRREIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN8O/c20-14-6-3-12(9-15(14)21)29-16-10-22-19(24-18(16)25-27-29)23-17-7-8-28(26-17)11-1-4-13(30)5-2-11/h3,6-11,13,30H,1-2,4-5H2,(H,22,23,24,26).
What are the key properties of 4-[3-[[1-(4-chloro-3-fluorophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]cyclohexan-1-ol?
4-[3-[[1-(4-chloro-3-fluorophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]cyclohexan-1-ol has a molecular weight of 428.86 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[1-(4-chloro-3-fluorophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]cyclohexan-1-ol is sourced from PubChem (CID 90655895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).