5-N-[2-[4-[2,4-difluoro-5-(1-hydroxythian-1-ium-4-yl)phenyl]piperazin-1-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine

C25H30F2N9O2S+ — CID 158747799

IUPAC5-N-[2-[4-[2,4-difluoro-5-(1-hydroxythian-1-ium-4-yl)phenyl]piperazin-1-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
SMILESNc1nc(NCCN2CCN(c3cc(C4CC[S+](O)CC4)c(F)cc3F)CC2)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C25H30F2N9O2S/c26-18-15-19(27)20(14-17(18)16-3-12-39(37)13-4-16)35-9-7-34(8-10-35)6-5-29-24-31-23(28)36-25(32-24)30-22(33-36)21-2-1-11-38-21/h1-2,11,14-16,37H,3-10,12-13H2,(H3,28,29,30,31,32,33)/q+1
InChIKeyJMFAQXAWNDNOBN-UHFFFAOYSA-N
MW558.64 g/mol
LogP2.84
Rot. Bonds7

About 5-N-[2-[4-[2,4-difluoro-5-(1-hydroxythian-1-ium-4-yl)phenyl]piperazin-1-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine

5-N-[2-[4-[2,4-difluoro-5-(1-hydroxythian-1-ium-4-yl)phenyl]piperazin-1-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine (PubChem CID 158747799) has the molecular formula C25H30F2N9O2S+ and a molecular weight of 558.64 g/mol. Its IUPAC name is 5-N-[2-[4-[2,4-difluoro-5-(1-hydroxythian-1-ium-4-yl)phenyl]piperazin-1-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine.

Molecular Properties

Compound Name5-N-[2-[4-[2,4-difluoro-5-(1-hydroxythian-1-ium-4-yl)phenyl]piperazin-1-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
PubChem CID158747799
Molecular FormulaC25H30F2N9O2S+
Molecular Weight558.64 g/mol
Exact Mass558.22
IUPAC Name5-N-[2-[4-[2,4-difluoro-5-(1-hydroxythian-1-ium-4-yl)phenyl]piperazin-1-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
SMILESNc1nc(NCCN2CCN(c3cc(C4CC[S+](O)CC4)c(F)cc3F)CC2)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C25H30F2N9O2S/c26-18-15-19(27)20(14-17(18)16-3-12-39(37)13-4-16)35-9-7-34(8-10-35)6-5-29-24-31-23(28)36-25(32-24)30-22(33-36)21-2-1-11-38-21/h1-2,11,14-16,37H,3-10,12-13H2,(H3,28,29,30,31,32,33)/q+1
InChIKeyJMFAQXAWNDNOBN-UHFFFAOYSA-N
XLogP2.84
TPSA133.87 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.64
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 5-N-[2-[4-[2,4-difluoro-5-(1-hydroxythian-1-ium-4-yl)phenyl]piperazin-1-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-N-[2-[4-[2,4-difluoro-5-(1-hydroxythian-1-ium-4-yl)phenyl]piperazin-1-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?
The IUPAC name of 5-N-[2-[4-[2,4-difluoro-5-(1-hydroxythian-1-ium-4-yl)phenyl]piperazin-1-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine (CID 158747799) is 5-N-[2-[4-[2,4-difluoro-5-(1-hydroxythian-1-ium-4-yl)phenyl]piperazin-1-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine.
What is the SMILES notation for 5-N-[2-[4-[2,4-difluoro-5-(1-hydroxythian-1-ium-4-yl)phenyl]piperazin-1-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?
The canonical SMILES for 5-N-[2-[4-[2,4-difluoro-5-(1-hydroxythian-1-ium-4-yl)phenyl]piperazin-1-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine is Nc1nc(NCCN2CCN(c3cc(C4CC[S+](O)CC4)c(F)cc3F)CC2)nc2nc(-c3ccco3)nn12.
What is the InChIKey of 5-N-[2-[4-[2,4-difluoro-5-(1-hydroxythian-1-ium-4-yl)phenyl]piperazin-1-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?
The InChIKey is JMFAQXAWNDNOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2N9O2S/c26-18-15-19(27)20(14-17(18)16-3-12-39(37)13-4-16)35-9-7-34(8-10-35)6-5-29-24-31-23(28)36-25(32-24)30-22(33-36)21-2-1-11-38-21/h1-2,11,14-16,37H,3-10,12-13H2,(H3,28,29,30,31,32,33)/q+1.
What are the key properties of 5-N-[2-[4-[2,4-difluoro-5-(1-hydroxythian-1-ium-4-yl)phenyl]piperazin-1-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?
5-N-[2-[4-[2,4-difluoro-5-(1-hydroxythian-1-ium-4-yl)phenyl]piperazin-1-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine has a molecular weight of 558.64 g/mol, XLogP of 2.84, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[2-[4-[2,4-difluoro-5-(1-hydroxythian-1-ium-4-yl)phenyl]piperazin-1-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine is sourced from PubChem (CID 158747799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).