2-N-[2-[[2-[(4-amino-6-pyridin-3-yl-1,3,5-triazin-2-yl)amino]phenyl]disulfanyl]phenyl]-6-pyridin-3-yl-1,3,5-triazine-2,4-diamine

C28H22N12S2 — CID 155144500

IUPAC2-N-[2-[[2-[(4-amino-6-pyridin-3-yl-1,3,5-triazin-2-yl)amino]phenyl]disulfanyl]phenyl]-6-pyridin-3-yl-1,3,5-triazine-2,4-diamine
SMILESNc1nc(Nc2ccccc2SSc2ccccc2Nc2nc(N)nc(-c3cccnc3)n2)nc(-c2cccnc2)n1
InChIInChI=1S/C28H22N12S2/c29-25-35-23(17-7-5-13-31-15-17)37-27(39-25)33-19-9-1-3-11-21(19)41-42-22-12-4-2-10-20(22)34-28-38-24(36-26(30)40-28)18-8-6-14-32-16-18/h1-16H,(H3,29,33,35,37,39)(H3,30,34,36,38,40)
InChIKeyITRZYEBSPUWJNL-UHFFFAOYSA-N
MW590.70 g/mol
LogP5.63
Rot. Bonds9

About 2-N-[2-[[2-[(4-amino-6-pyridin-3-yl-1,3,5-triazin-2-yl)amino]phenyl]disulfanyl]phenyl]-6-pyridin-3-yl-1,3,5-triazine-2,4-diamine

2-N-[2-[[2-[(4-amino-6-pyridin-3-yl-1,3,5-triazin-2-yl)amino]phenyl]disulfanyl]phenyl]-6-pyridin-3-yl-1,3,5-triazine-2,4-diamine (PubChem CID 155144500) has the molecular formula C28H22N12S2 and a molecular weight of 590.70 g/mol. Its IUPAC name is 2-N-[2-[[2-[(4-amino-6-pyridin-3-yl-1,3,5-triazin-2-yl)amino]phenyl]disulfanyl]phenyl]-6-pyridin-3-yl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[2-[[2-[(4-amino-6-pyridin-3-yl-1,3,5-triazin-2-yl)amino]phenyl]disulfanyl]phenyl]-6-pyridin-3-yl-1,3,5-triazine-2,4-diamine
PubChem CID155144500
Molecular FormulaC28H22N12S2
Molecular Weight590.70 g/mol
Exact Mass590.15
IUPAC Name2-N-[2-[[2-[(4-amino-6-pyridin-3-yl-1,3,5-triazin-2-yl)amino]phenyl]disulfanyl]phenyl]-6-pyridin-3-yl-1,3,5-triazine-2,4-diamine
SMILESNc1nc(Nc2ccccc2SSc2ccccc2Nc2nc(N)nc(-c3cccnc3)n2)nc(-c2cccnc2)n1
InChIInChI=1S/C28H22N12S2/c29-25-35-23(17-7-5-13-31-15-17)37-27(39-25)33-19-9-1-3-11-21(19)41-42-22-12-4-2-10-20(22)34-28-38-24(36-26(30)40-28)18-8-6-14-32-16-18/h1-16H,(H3,29,33,35,37,39)(H3,30,34,36,38,40)
InChIKeyITRZYEBSPUWJNL-UHFFFAOYSA-N
XLogP5.63
TPSA179.22 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500590.70
LogP ≤ 55.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-N-[2-[[2-[(4-amino-6-pyridin-3-yl-1,3,5-triazin-2-yl)amino]phenyl]disulfanyl]phenyl]-6-pyridin-3-yl-1,3,5-triazine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-[2-[[2-[(4-amino-6-pyridin-3-yl-1,3,5-triazin-2-yl)amino]phenyl]disulfanyl]phenyl]-6-pyridin-3-yl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-[2-[[2-[(4-amino-6-pyridin-3-yl-1,3,5-triazin-2-yl)amino]phenyl]disulfanyl]phenyl]-6-pyridin-3-yl-1,3,5-triazine-2,4-diamine (CID 155144500) is 2-N-[2-[[2-[(4-amino-6-pyridin-3-yl-1,3,5-triazin-2-yl)amino]phenyl]disulfanyl]phenyl]-6-pyridin-3-yl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-[2-[[2-[(4-amino-6-pyridin-3-yl-1,3,5-triazin-2-yl)amino]phenyl]disulfanyl]phenyl]-6-pyridin-3-yl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-[2-[[2-[(4-amino-6-pyridin-3-yl-1,3,5-triazin-2-yl)amino]phenyl]disulfanyl]phenyl]-6-pyridin-3-yl-1,3,5-triazine-2,4-diamine is Nc1nc(Nc2ccccc2SSc2ccccc2Nc2nc(N)nc(-c3cccnc3)n2)nc(-c2cccnc2)n1.
What is the InChIKey of 2-N-[2-[[2-[(4-amino-6-pyridin-3-yl-1,3,5-triazin-2-yl)amino]phenyl]disulfanyl]phenyl]-6-pyridin-3-yl-1,3,5-triazine-2,4-diamine?
The InChIKey is ITRZYEBSPUWJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N12S2/c29-25-35-23(17-7-5-13-31-15-17)37-27(39-25)33-19-9-1-3-11-21(19)41-42-22-12-4-2-10-20(22)34-28-38-24(36-26(30)40-28)18-8-6-14-32-16-18/h1-16H,(H3,29,33,35,37,39)(H3,30,34,36,38,40).
What are the key properties of 2-N-[2-[[2-[(4-amino-6-pyridin-3-yl-1,3,5-triazin-2-yl)amino]phenyl]disulfanyl]phenyl]-6-pyridin-3-yl-1,3,5-triazine-2,4-diamine?
2-N-[2-[[2-[(4-amino-6-pyridin-3-yl-1,3,5-triazin-2-yl)amino]phenyl]disulfanyl]phenyl]-6-pyridin-3-yl-1,3,5-triazine-2,4-diamine has a molecular weight of 590.70 g/mol, XLogP of 5.63, 9 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-[[2-[(4-amino-6-pyridin-3-yl-1,3,5-triazin-2-yl)amino]phenyl]disulfanyl]phenyl]-6-pyridin-3-yl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 155144500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).