[4-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclohexyl]methanol

C18H22N6O2 — CID 90390618

IUPAC[4-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclohexyl]methanol
SMILESCOc1ccc(-n2nnc3cnc(NC4CCC(CO)CC4)nc32)cc1
InChIInChI=1S/C18H22N6O2/c1-26-15-8-6-14(7-9-15)24-17-16(22-23-24)10-19-18(21-17)20-13-4-2-12(11-25)3-5-13/h6-10,12-13,25H,2-5,11H2,1H3,(H,19,20,21)
InChIKeyZHURSLXNNAPMNU-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.18
Rot. Bonds5

About [4-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclohexyl]methanol

[4-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclohexyl]methanol (PubChem CID 90390618) has the molecular formula C18H22N6O2 and a molecular weight of 354.41 g/mol. Its IUPAC name is [4-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclohexyl]methanol.

Molecular Properties

Compound Name[4-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclohexyl]methanol
PubChem CID90390618
Molecular FormulaC18H22N6O2
Molecular Weight354.41 g/mol
Exact Mass354.18
IUPAC Name[4-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclohexyl]methanol
SMILESCOc1ccc(-n2nnc3cnc(NC4CCC(CO)CC4)nc32)cc1
InChIInChI=1S/C18H22N6O2/c1-26-15-8-6-14(7-9-15)24-17-16(22-23-24)10-19-18(21-17)20-13-4-2-12(11-25)3-5-13/h6-10,12-13,25H,2-5,11H2,1H3,(H,19,20,21)
InChIKeyZHURSLXNNAPMNU-UHFFFAOYSA-N
XLogP2.18
TPSA97.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclohexyl]methanol?
The IUPAC name of [4-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclohexyl]methanol (CID 90390618) is [4-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclohexyl]methanol.
What is the SMILES notation for [4-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclohexyl]methanol?
The canonical SMILES for [4-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclohexyl]methanol is COc1ccc(-n2nnc3cnc(NC4CCC(CO)CC4)nc32)cc1.
What is the InChIKey of [4-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclohexyl]methanol?
The InChIKey is ZHURSLXNNAPMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O2/c1-26-15-8-6-14(7-9-15)24-17-16(22-23-24)10-19-18(21-17)20-13-4-2-12(11-25)3-5-13/h6-10,12-13,25H,2-5,11H2,1H3,(H,19,20,21).
What are the key properties of [4-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclohexyl]methanol?
[4-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclohexyl]methanol has a molecular weight of 354.41 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclohexyl]methanol is sourced from PubChem (CID 90390618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).