5-[(E)-2-[6-(iodomethyl)-2H-benzotriazol-4-yl]ethenyl]-N-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine

C23H23IN8O2S — CID 89353362

IUPAC5-[(E)-2-[6-(iodomethyl)-2H-benzotriazol-4-yl]ethenyl]-N-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine
SMILESO=S(=O)(c1ccc(Nc2ncc(/C=C/c3cc(CI)cc4n[nH]nc34)cn2)cc1)N1CCNCC1
InChIInChI=1S/C23H23IN8O2S/c24-13-17-11-18(22-21(12-17)29-31-30-22)2-1-16-14-26-23(27-15-16)28-19-3-5-20(6-4-19)35(33,34)32-9-7-25-8-10-32/h1-6,11-12,14-15,25H,7-10,13H2,(H,26,27,28)(H,29,30,31)/b2-1+
InChIKeyCDEAOWXKNCOSPJ-OWOJBTEDSA-N
MW602.46 g/mol
LogP3.19
Rot. Bonds7

About 5-[(E)-2-[6-(iodomethyl)-2H-benzotriazol-4-yl]ethenyl]-N-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine

5-[(E)-2-[6-(iodomethyl)-2H-benzotriazol-4-yl]ethenyl]-N-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine (PubChem CID 89353362) has the molecular formula C23H23IN8O2S and a molecular weight of 602.46 g/mol. Its IUPAC name is 5-[(E)-2-[6-(iodomethyl)-2H-benzotriazol-4-yl]ethenyl]-N-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-[(E)-2-[6-(iodomethyl)-2H-benzotriazol-4-yl]ethenyl]-N-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine
PubChem CID89353362
Molecular FormulaC23H23IN8O2S
Molecular Weight602.46 g/mol
Exact Mass602.07
IUPAC Name5-[(E)-2-[6-(iodomethyl)-2H-benzotriazol-4-yl]ethenyl]-N-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine
SMILESO=S(=O)(c1ccc(Nc2ncc(/C=C/c3cc(CI)cc4n[nH]nc34)cn2)cc1)N1CCNCC1
InChIInChI=1S/C23H23IN8O2S/c24-13-17-11-18(22-21(12-17)29-31-30-22)2-1-16-14-26-23(27-15-16)28-19-3-5-20(6-4-19)35(33,34)32-9-7-25-8-10-32/h1-6,11-12,14-15,25H,7-10,13H2,(H,26,27,28)(H,29,30,31)/b2-1+
InChIKeyCDEAOWXKNCOSPJ-OWOJBTEDSA-N
XLogP3.19
TPSA128.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.46
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-[6-(iodomethyl)-2H-benzotriazol-4-yl]ethenyl]-N-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine?
The IUPAC name of 5-[(E)-2-[6-(iodomethyl)-2H-benzotriazol-4-yl]ethenyl]-N-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine (CID 89353362) is 5-[(E)-2-[6-(iodomethyl)-2H-benzotriazol-4-yl]ethenyl]-N-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine.
What is the SMILES notation for 5-[(E)-2-[6-(iodomethyl)-2H-benzotriazol-4-yl]ethenyl]-N-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine?
The canonical SMILES for 5-[(E)-2-[6-(iodomethyl)-2H-benzotriazol-4-yl]ethenyl]-N-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine is O=S(=O)(c1ccc(Nc2ncc(/C=C/c3cc(CI)cc4n[nH]nc34)cn2)cc1)N1CCNCC1.
What is the InChIKey of 5-[(E)-2-[6-(iodomethyl)-2H-benzotriazol-4-yl]ethenyl]-N-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine?
The InChIKey is CDEAOWXKNCOSPJ-OWOJBTEDSA-N. The full InChI is InChI=1S/C23H23IN8O2S/c24-13-17-11-18(22-21(12-17)29-31-30-22)2-1-16-14-26-23(27-15-16)28-19-3-5-20(6-4-19)35(33,34)32-9-7-25-8-10-32/h1-6,11-12,14-15,25H,7-10,13H2,(H,26,27,28)(H,29,30,31)/b2-1+.
What are the key properties of 5-[(E)-2-[6-(iodomethyl)-2H-benzotriazol-4-yl]ethenyl]-N-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine?
5-[(E)-2-[6-(iodomethyl)-2H-benzotriazol-4-yl]ethenyl]-N-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine has a molecular weight of 602.46 g/mol, XLogP of 3.19, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-[6-(iodomethyl)-2H-benzotriazol-4-yl]ethenyl]-N-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine is sourced from PubChem (CID 89353362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).