3-[4-(2-methoxyethoxy)phenyl]-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine

C22H27N9O2 — CID 71667480

IUPAC3-[4-(2-methoxyethoxy)phenyl]-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine
SMILESCOCCOc1ccc(-n2nnc3cnc(Nc4cnn(C5CCN(C)CC5)c4)nc32)cc1
InChIInChI=1S/C22H27N9O2/c1-29-9-7-17(8-10-29)30-15-16(13-24-30)25-22-23-14-20-21(26-22)31(28-27-20)18-3-5-19(6-4-18)33-12-11-32-2/h3-6,13-15,17H,7-12H2,1-2H3,(H,23,25,26)
InChIKeyFLXAZRJSMNIGKL-UHFFFAOYSA-N
MW449.52 g/mol
LogP2.44
Rot. Bonds8

About 3-[4-(2-methoxyethoxy)phenyl]-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine

3-[4-(2-methoxyethoxy)phenyl]-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine (PubChem CID 71667480) has the molecular formula C22H27N9O2 and a molecular weight of 449.52 g/mol. Its IUPAC name is 3-[4-(2-methoxyethoxy)phenyl]-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine.

Molecular Properties

Compound Name3-[4-(2-methoxyethoxy)phenyl]-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine
PubChem CID71667480
Molecular FormulaC22H27N9O2
Molecular Weight449.52 g/mol
Exact Mass449.23
IUPAC Name3-[4-(2-methoxyethoxy)phenyl]-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine
SMILESCOCCOc1ccc(-n2nnc3cnc(Nc4cnn(C5CCN(C)CC5)c4)nc32)cc1
InChIInChI=1S/C22H27N9O2/c1-29-9-7-17(8-10-29)30-15-16(13-24-30)25-22-23-14-20-21(26-22)31(28-27-20)18-3-5-19(6-4-18)33-12-11-32-2/h3-6,13-15,17H,7-12H2,1-2H3,(H,23,25,26)
InChIKeyFLXAZRJSMNIGKL-UHFFFAOYSA-N
XLogP2.44
TPSA108.04 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.52
LogP ≤ 52.44
H-Bond Donors ≤ 51
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 3-[4-(2-methoxyethoxy)phenyl]-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine?
The IUPAC name of 3-[4-(2-methoxyethoxy)phenyl]-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine (CID 71667480) is 3-[4-(2-methoxyethoxy)phenyl]-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine.
What is the SMILES notation for 3-[4-(2-methoxyethoxy)phenyl]-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine?
The canonical SMILES for 3-[4-(2-methoxyethoxy)phenyl]-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine is COCCOc1ccc(-n2nnc3cnc(Nc4cnn(C5CCN(C)CC5)c4)nc32)cc1.
What is the InChIKey of 3-[4-(2-methoxyethoxy)phenyl]-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine?
The InChIKey is FLXAZRJSMNIGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N9O2/c1-29-9-7-17(8-10-29)30-15-16(13-24-30)25-22-23-14-20-21(26-22)31(28-27-20)18-3-5-19(6-4-18)33-12-11-32-2/h3-6,13-15,17H,7-12H2,1-2H3,(H,23,25,26).
What are the key properties of 3-[4-(2-methoxyethoxy)phenyl]-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine?
3-[4-(2-methoxyethoxy)phenyl]-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine has a molecular weight of 449.52 g/mol, XLogP of 2.44, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methoxyethoxy)phenyl]-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine is sourced from PubChem (CID 71667480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).