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

C21H24N8O2 — CID 71667333

IUPAC4-[4-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]cyclohexan-1-ol
SMILESCCOc1ccc(-n2nnc3cnc(Nc4cnn(C5CCC(O)CC5)c4)nc32)cc1
InChIInChI=1S/C21H24N8O2/c1-2-31-18-9-5-16(6-10-18)29-20-19(26-27-29)12-22-21(25-20)24-14-11-23-28(13-14)15-3-7-17(30)8-4-15/h5-6,9-13,15,17,30H,2-4,7-8H2,1H3,(H,22,24,25)
InChIKeyFDKUUBJUJONZPZ-UHFFFAOYSA-N
MW420.48 g/mol
LogP3.03
Rot. Bonds6

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

4-[4-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]cyclohexan-1-ol (PubChem CID 71667333) has the molecular formula C21H24N8O2 and a molecular weight of 420.48 g/mol. Its IUPAC name is 4-[4-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[4-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]cyclohexan-1-ol
PubChem CID71667333
Molecular FormulaC21H24N8O2
Molecular Weight420.48 g/mol
Exact Mass420.20
IUPAC Name4-[4-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]cyclohexan-1-ol
SMILESCCOc1ccc(-n2nnc3cnc(Nc4cnn(C5CCC(O)CC5)c4)nc32)cc1
InChIInChI=1S/C21H24N8O2/c1-2-31-18-9-5-16(6-10-18)29-20-19(26-27-29)12-22-21(25-20)24-14-11-23-28(13-14)15-3-7-17(30)8-4-15/h5-6,9-13,15,17,30H,2-4,7-8H2,1H3,(H,22,24,25)
InChIKeyFDKUUBJUJONZPZ-UHFFFAOYSA-N
XLogP3.03
TPSA115.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]cyclohexan-1-ol?
The IUPAC name of 4-[4-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]cyclohexan-1-ol (CID 71667333) is 4-[4-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[4-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[4-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]cyclohexan-1-ol is CCOc1ccc(-n2nnc3cnc(Nc4cnn(C5CCC(O)CC5)c4)nc32)cc1.
What is the InChIKey of 4-[4-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]cyclohexan-1-ol?
The InChIKey is FDKUUBJUJONZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N8O2/c1-2-31-18-9-5-16(6-10-18)29-20-19(26-27-29)12-22-21(25-20)24-14-11-23-28(13-14)15-3-7-17(30)8-4-15/h5-6,9-13,15,17,30H,2-4,7-8H2,1H3,(H,22,24,25).
What are the key properties of 4-[4-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]cyclohexan-1-ol?
4-[4-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]cyclohexan-1-ol has a molecular weight of 420.48 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]cyclohexan-1-ol is sourced from PubChem (CID 71667333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).