4-[4-[[3-[4-(2-methoxyethoxy)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]cyclohexan-1-ol

C22H26N8O3 — CID 71666472

IUPAC4-[4-[[3-[4-(2-methoxyethoxy)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]cyclohexan-1-ol
SMILESCOCCOc1ccc(-n2nnc3cnc(Nc4cnn(C5CCC(O)CC5)c4)nc32)cc1
InChIInChI=1S/C22H26N8O3/c1-32-10-11-33-19-8-4-17(5-9-19)30-21-20(27-28-30)13-23-22(26-21)25-15-12-24-29(14-15)16-2-6-18(31)7-3-16/h4-5,8-9,12-14,16,18,31H,2-3,6-7,10-11H2,1H3,(H,23,25,26)
InChIKeyPALYRVDJTLVNGN-UHFFFAOYSA-N
MW450.50 g/mol
LogP2.65
Rot. Bonds8

About 4-[4-[[3-[4-(2-methoxyethoxy)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]cyclohexan-1-ol

4-[4-[[3-[4-(2-methoxyethoxy)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]cyclohexan-1-ol (PubChem CID 71666472) has the molecular formula C22H26N8O3 and a molecular weight of 450.50 g/mol. Its IUPAC name is 4-[4-[[3-[4-(2-methoxyethoxy)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[4-[[3-[4-(2-methoxyethoxy)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]cyclohexan-1-ol
PubChem CID71666472
Molecular FormulaC22H26N8O3
Molecular Weight450.50 g/mol
Exact Mass450.21
IUPAC Name4-[4-[[3-[4-(2-methoxyethoxy)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]cyclohexan-1-ol
SMILESCOCCOc1ccc(-n2nnc3cnc(Nc4cnn(C5CCC(O)CC5)c4)nc32)cc1
InChIInChI=1S/C22H26N8O3/c1-32-10-11-33-19-8-4-17(5-9-19)30-21-20(27-28-30)13-23-22(26-21)25-15-12-24-29(14-15)16-2-6-18(31)7-3-16/h4-5,8-9,12-14,16,18,31H,2-3,6-7,10-11H2,1H3,(H,23,25,26)
InChIKeyPALYRVDJTLVNGN-UHFFFAOYSA-N
XLogP2.65
TPSA125.03 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.50
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-[4-(2-methoxyethoxy)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]cyclohexan-1-ol?
The IUPAC name of 4-[4-[[3-[4-(2-methoxyethoxy)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]cyclohexan-1-ol (CID 71666472) is 4-[4-[[3-[4-(2-methoxyethoxy)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[4-[[3-[4-(2-methoxyethoxy)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[4-[[3-[4-(2-methoxyethoxy)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]cyclohexan-1-ol is COCCOc1ccc(-n2nnc3cnc(Nc4cnn(C5CCC(O)CC5)c4)nc32)cc1.
What is the InChIKey of 4-[4-[[3-[4-(2-methoxyethoxy)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]cyclohexan-1-ol?
The InChIKey is PALYRVDJTLVNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8O3/c1-32-10-11-33-19-8-4-17(5-9-19)30-21-20(27-28-30)13-23-22(26-21)25-15-12-24-29(14-15)16-2-6-18(31)7-3-16/h4-5,8-9,12-14,16,18,31H,2-3,6-7,10-11H2,1H3,(H,23,25,26).
What are the key properties of 4-[4-[[3-[4-(2-methoxyethoxy)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]cyclohexan-1-ol?
4-[4-[[3-[4-(2-methoxyethoxy)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]cyclohexan-1-ol has a molecular weight of 450.50 g/mol, XLogP of 2.65, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-[4-(2-methoxyethoxy)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]cyclohexan-1-ol is sourced from PubChem (CID 71666472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).