6-[3-[4-[(3,5-dichloro-4-pyridinyl)methyl]phenoxy]prop-1-ynyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine

C24H16Cl2N6O2 — CID 11488730

IUPAC6-[3-[4-[(3,5-dichloro-4-pyridinyl)methyl]phenoxy]prop-1-ynyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine
SMILESNc1nc(C#CCOc2ccc(Cc3c(Cl)cncc3Cl)cc2)cn2nc(-c3ccco3)nc12
InChIInChI=1S/C24H16Cl2N6O2/c25-19-12-28-13-20(26)18(19)11-15-5-7-17(8-6-15)33-9-1-3-16-14-32-24(22(27)29-16)30-23(31-32)21-4-2-10-34-21/h2,4-8,10,12-14H,9,11H2,(H2,27,29)
InChIKeyUKIQMXSSCRCTCS-UHFFFAOYSA-N
MW491.34 g/mol
LogP4.69
Rot. Bonds5

About 6-[3-[4-[(3,5-dichloro-4-pyridinyl)methyl]phenoxy]prop-1-ynyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine

6-[3-[4-[(3,5-dichloro-4-pyridinyl)methyl]phenoxy]prop-1-ynyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine (PubChem CID 11488730) has the molecular formula C24H16Cl2N6O2 and a molecular weight of 491.34 g/mol. Its IUPAC name is 6-[3-[4-[(3,5-dichloro-4-pyridinyl)methyl]phenoxy]prop-1-ynyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine.

Molecular Properties

Compound Name6-[3-[4-[(3,5-dichloro-4-pyridinyl)methyl]phenoxy]prop-1-ynyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine
PubChem CID11488730
Molecular FormulaC24H16Cl2N6O2
Molecular Weight491.34 g/mol
Exact Mass490.07
IUPAC Name6-[3-[4-[(3,5-dichloro-4-pyridinyl)methyl]phenoxy]prop-1-ynyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine
SMILESNc1nc(C#CCOc2ccc(Cc3c(Cl)cncc3Cl)cc2)cn2nc(-c3ccco3)nc12
InChIInChI=1S/C24H16Cl2N6O2/c25-19-12-28-13-20(26)18(19)11-15-5-7-17(8-6-15)33-9-1-3-16-14-32-24(22(27)29-16)30-23(31-32)21-4-2-10-34-21/h2,4-8,10,12-14H,9,11H2,(H2,27,29)
InChIKeyUKIQMXSSCRCTCS-UHFFFAOYSA-N
XLogP4.69
TPSA104.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.34
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-[(3,5-dichloro-4-pyridinyl)methyl]phenoxy]prop-1-ynyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine?
The IUPAC name of 6-[3-[4-[(3,5-dichloro-4-pyridinyl)methyl]phenoxy]prop-1-ynyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine (CID 11488730) is 6-[3-[4-[(3,5-dichloro-4-pyridinyl)methyl]phenoxy]prop-1-ynyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine.
What is the SMILES notation for 6-[3-[4-[(3,5-dichloro-4-pyridinyl)methyl]phenoxy]prop-1-ynyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine?
The canonical SMILES for 6-[3-[4-[(3,5-dichloro-4-pyridinyl)methyl]phenoxy]prop-1-ynyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine is Nc1nc(C#CCOc2ccc(Cc3c(Cl)cncc3Cl)cc2)cn2nc(-c3ccco3)nc12.
What is the InChIKey of 6-[3-[4-[(3,5-dichloro-4-pyridinyl)methyl]phenoxy]prop-1-ynyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine?
The InChIKey is UKIQMXSSCRCTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16Cl2N6O2/c25-19-12-28-13-20(26)18(19)11-15-5-7-17(8-6-15)33-9-1-3-16-14-32-24(22(27)29-16)30-23(31-32)21-4-2-10-34-21/h2,4-8,10,12-14H,9,11H2,(H2,27,29).
What are the key properties of 6-[3-[4-[(3,5-dichloro-4-pyridinyl)methyl]phenoxy]prop-1-ynyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine?
6-[3-[4-[(3,5-dichloro-4-pyridinyl)methyl]phenoxy]prop-1-ynyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine has a molecular weight of 491.34 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[4-[(3,5-dichloro-4-pyridinyl)methyl]phenoxy]prop-1-ynyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-amine is sourced from PubChem (CID 11488730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).