3-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-8-pyridin-2-yl-[1,2,4]triazolo[5,1-f]purin-5-amine

C26H30N10O2 — CID 10118562

IUPAC3-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-8-pyridin-2-yl-[1,2,4]triazolo[5,1-f]purin-5-amine
SMILESCOCCOc1ccc(N2CCN(CCn3cnc4c3nc(N)n3nc(-c5ccccn5)nc43)CC2)cc1
InChIInChI=1S/C26H30N10O2/c1-37-16-17-38-20-7-5-19(6-8-20)34-13-10-33(11-14-34)12-15-35-18-29-22-24(35)31-26(27)36-25(22)30-23(32-36)21-4-2-3-9-28-21/h2-9,18H,10-17H2,1H3,(H2,27,31)
InChIKeyQWAQFKPHWVBFHJ-UHFFFAOYSA-N
MW514.59 g/mol
LogP1.97
Rot. Bonds9

About 3-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-8-pyridin-2-yl-[1,2,4]triazolo[5,1-f]purin-5-amine

3-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-8-pyridin-2-yl-[1,2,4]triazolo[5,1-f]purin-5-amine (PubChem CID 10118562) has the molecular formula C26H30N10O2 and a molecular weight of 514.59 g/mol. Its IUPAC name is 3-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-8-pyridin-2-yl-[1,2,4]triazolo[5,1-f]purin-5-amine.

Molecular Properties

Compound Name3-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-8-pyridin-2-yl-[1,2,4]triazolo[5,1-f]purin-5-amine
PubChem CID10118562
Molecular FormulaC26H30N10O2
Molecular Weight514.59 g/mol
Exact Mass514.26
IUPAC Name3-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-8-pyridin-2-yl-[1,2,4]triazolo[5,1-f]purin-5-amine
SMILESCOCCOc1ccc(N2CCN(CCn3cnc4c3nc(N)n3nc(-c5ccccn5)nc43)CC2)cc1
InChIInChI=1S/C26H30N10O2/c1-37-16-17-38-20-7-5-19(6-8-20)34-13-10-33(11-14-34)12-15-35-18-29-22-24(35)31-26(27)36-25(22)30-23(32-36)21-4-2-3-9-28-21/h2-9,18H,10-17H2,1H3,(H2,27,31)
InChIKeyQWAQFKPHWVBFHJ-UHFFFAOYSA-N
XLogP1.97
TPSA124.75 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.59
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-8-pyridin-2-yl-[1,2,4]triazolo[5,1-f]purin-5-amine?
The IUPAC name of 3-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-8-pyridin-2-yl-[1,2,4]triazolo[5,1-f]purin-5-amine (CID 10118562) is 3-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-8-pyridin-2-yl-[1,2,4]triazolo[5,1-f]purin-5-amine.
What is the SMILES notation for 3-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-8-pyridin-2-yl-[1,2,4]triazolo[5,1-f]purin-5-amine?
The canonical SMILES for 3-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-8-pyridin-2-yl-[1,2,4]triazolo[5,1-f]purin-5-amine is COCCOc1ccc(N2CCN(CCn3cnc4c3nc(N)n3nc(-c5ccccn5)nc43)CC2)cc1.
What is the InChIKey of 3-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-8-pyridin-2-yl-[1,2,4]triazolo[5,1-f]purin-5-amine?
The InChIKey is QWAQFKPHWVBFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N10O2/c1-37-16-17-38-20-7-5-19(6-8-20)34-13-10-33(11-14-34)12-15-35-18-29-22-24(35)31-26(27)36-25(22)30-23(32-36)21-4-2-3-9-28-21/h2-9,18H,10-17H2,1H3,(H2,27,31).
What are the key properties of 3-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-8-pyridin-2-yl-[1,2,4]triazolo[5,1-f]purin-5-amine?
3-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-8-pyridin-2-yl-[1,2,4]triazolo[5,1-f]purin-5-amine has a molecular weight of 514.59 g/mol, XLogP of 1.97, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-8-pyridin-2-yl-[1,2,4]triazolo[5,1-f]purin-5-amine is sourced from PubChem (CID 10118562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).