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

C29H21I2N11S2 — CID 155158054

IUPAC2-N-[2-[[2-[[4-amino-6-(5-iodo-2-pyridinyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(4-iodophenyl)-1,3,5-triazine-2,4-diamine
SMILESNc1nc(Nc2ccccc2SSc2ccccc2Nc2nc(N)nc(-c3ccc(I)cn3)n2)nc(-c2ccc(I)cc2)n1
InChIInChI=1S/C29H21I2N11S2/c30-17-11-9-16(10-12-17)24-37-26(32)41-28(39-24)35-19-5-1-3-7-22(19)43-44-23-8-4-2-6-20(23)36-29-40-25(38-27(33)42-29)21-14-13-18(31)15-34-21/h1-15H,(H3,32,35,37,39,41)(H3,33,36,38,40,42)
InChIKeyPZNBYBIIKVLUDE-UHFFFAOYSA-N
MW841.51 g/mol
LogP7.45
Rot. Bonds9

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

2-N-[2-[[2-[[4-amino-6-(5-iodo-2-pyridinyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(4-iodophenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 155158054) has the molecular formula C29H21I2N11S2 and a molecular weight of 841.51 g/mol. Its IUPAC name is 2-N-[2-[[2-[[4-amino-6-(5-iodo-2-pyridinyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(4-iodophenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[2-[[2-[[4-amino-6-(5-iodo-2-pyridinyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(4-iodophenyl)-1,3,5-triazine-2,4-diamine
PubChem CID155158054
Molecular FormulaC29H21I2N11S2
Molecular Weight841.51 g/mol
Exact Mass840.95
IUPAC Name2-N-[2-[[2-[[4-amino-6-(5-iodo-2-pyridinyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(4-iodophenyl)-1,3,5-triazine-2,4-diamine
SMILESNc1nc(Nc2ccccc2SSc2ccccc2Nc2nc(N)nc(-c3ccc(I)cn3)n2)nc(-c2ccc(I)cc2)n1
InChIInChI=1S/C29H21I2N11S2/c30-17-11-9-16(10-12-17)24-37-26(32)41-28(39-24)35-19-5-1-3-7-22(19)43-44-23-8-4-2-6-20(23)36-29-40-25(38-27(33)42-29)21-14-13-18(31)15-34-21/h1-15H,(H3,32,35,37,39,41)(H3,33,36,38,40,42)
InChIKeyPZNBYBIIKVLUDE-UHFFFAOYSA-N
XLogP7.45
TPSA166.33 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500841.51
LogP ≤ 57.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-N-[2-[[2-[[4-amino-6-(5-iodo-2-pyridinyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(4-iodophenyl)-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-(5-iodo-2-pyridinyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(4-iodophenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-[2-[[2-[[4-amino-6-(5-iodo-2-pyridinyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(4-iodophenyl)-1,3,5-triazine-2,4-diamine (CID 155158054) is 2-N-[2-[[2-[[4-amino-6-(5-iodo-2-pyridinyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(4-iodophenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-[2-[[2-[[4-amino-6-(5-iodo-2-pyridinyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(4-iodophenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-[2-[[2-[[4-amino-6-(5-iodo-2-pyridinyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(4-iodophenyl)-1,3,5-triazine-2,4-diamine is Nc1nc(Nc2ccccc2SSc2ccccc2Nc2nc(N)nc(-c3ccc(I)cn3)n2)nc(-c2ccc(I)cc2)n1.
What is the InChIKey of 2-N-[2-[[2-[[4-amino-6-(5-iodo-2-pyridinyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(4-iodophenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is PZNBYBIIKVLUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21I2N11S2/c30-17-11-9-16(10-12-17)24-37-26(32)41-28(39-24)35-19-5-1-3-7-22(19)43-44-23-8-4-2-6-20(23)36-29-40-25(38-27(33)42-29)21-14-13-18(31)15-34-21/h1-15H,(H3,32,35,37,39,41)(H3,33,36,38,40,42).
What are the key properties of 2-N-[2-[[2-[[4-amino-6-(5-iodo-2-pyridinyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(4-iodophenyl)-1,3,5-triazine-2,4-diamine?
2-N-[2-[[2-[[4-amino-6-(5-iodo-2-pyridinyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(4-iodophenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 841.51 g/mol, XLogP of 7.45, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-[[2-[[4-amino-6-(5-iodo-2-pyridinyl)-1,3,5-triazin-2-yl]amino]phenyl]disulfanyl]phenyl]-6-(4-iodophenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 155158054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).