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

C22H21ClN8O2S — CID 16662525

IUPAC5-[(E)-2-(6-chloro-2H-benzotriazol-4-yl)ethenyl]-N-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine
SMILESO=S(=O)(c1ccc(Nc2ncc(/C=C/c3cc(Cl)cc4n[nH]nc34)cn2)cc1)N1CCNCC1
InChIInChI=1S/C22H21ClN8O2S/c23-17-11-16(21-20(12-17)28-30-29-21)2-1-15-13-25-22(26-14-15)27-18-3-5-19(6-4-18)34(32,33)31-9-7-24-8-10-31/h1-6,11-14,24H,7-10H2,(H,25,26,27)(H,28,29,30)/b2-1+
InChIKeyQEVJLGVUJLIKFL-OWOJBTEDSA-N
MW496.98 g/mol
LogP2.91
Rot. Bonds6

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

5-[(E)-2-(6-chloro-2H-benzotriazol-4-yl)ethenyl]-N-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine (PubChem CID 16662525) has the molecular formula C22H21ClN8O2S and a molecular weight of 496.98 g/mol. Its IUPAC name is 5-[(E)-2-(6-chloro-2H-benzotriazol-4-yl)ethenyl]-N-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-[(E)-2-(6-chloro-2H-benzotriazol-4-yl)ethenyl]-N-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine
PubChem CID16662525
Molecular FormulaC22H21ClN8O2S
Molecular Weight496.98 g/mol
Exact Mass496.12
IUPAC Name5-[(E)-2-(6-chloro-2H-benzotriazol-4-yl)ethenyl]-N-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine
SMILESO=S(=O)(c1ccc(Nc2ncc(/C=C/c3cc(Cl)cc4n[nH]nc34)cn2)cc1)N1CCNCC1
InChIInChI=1S/C22H21ClN8O2S/c23-17-11-16(21-20(12-17)28-30-29-21)2-1-15-13-25-22(26-14-15)27-18-3-5-19(6-4-18)34(32,33)31-9-7-24-8-10-31/h1-6,11-14,24H,7-10H2,(H,25,26,27)(H,28,29,30)/b2-1+
InChIKeyQEVJLGVUJLIKFL-OWOJBTEDSA-N
XLogP2.91
TPSA128.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.98
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

5-[(E)-2-[6-(iodomethyl)-2H-benzotriazol-4-yl]ethenyl]-N-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine
CID 89353362
5-[(E)-2-(3-amino-5-chloro-2-diazenylphenyl)ethenyl]-N-[4-(1,4-diazepan-1-ylsulfonyl)phenyl]pyrimidin-2-amine
CID 89362252
3-[2-[2-[4-(1,4-diazepan-1-ylsulfonyl)anilino]pyrimidin-5-yl]ethenyl]benzenesulfonamide
CID 69443908
4-[(E)-2-[2-[4-(1,4-diazepan-1-ylsulfonyl)anilino]pyrimidin-5-yl]ethenyl]benzenesulfonamide
CID 16662444
N-[4-(1,4-diazepan-1-ylsulfonyl)phenyl]-5-[2-(1H-indazol-4-yl)ethenyl]pyrimidin-2-amine
CID 69443111
5-[2-[4-[(Z)-1-methyliminobut-2-en-2-yl]phenyl]ethenyl]-N-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine
CID 173497923
5-[(E)-2-(2H-benzotriazol-5-yl)ethenyl]-N-(4-cyclohexylsulfonylphenyl)pyrimidin-2-amine
CID 58901881
2-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenol
CID 69446680
3-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]benzenesulfonamide
CID 16663033
3-[(E)-2-[2-(3-fluoro-4-piperazin-1-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenol
CID 58901657
[1-[4-[[5-[2-(2-amino-2,3-dihydro-1H-inden-5-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylpiperidin-4-yl]methanol
CID 69443034
4-bromo-N-(4-piperazin-1-ylsulfonylphenyl)pyridin-2-amine
CID 166063490

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(6-chloro-2H-benzotriazol-4-yl)ethenyl]-N-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine?
The IUPAC name of 5-[(E)-2-(6-chloro-2H-benzotriazol-4-yl)ethenyl]-N-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine (CID 16662525) is 5-[(E)-2-(6-chloro-2H-benzotriazol-4-yl)ethenyl]-N-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine.
What is the SMILES notation for 5-[(E)-2-(6-chloro-2H-benzotriazol-4-yl)ethenyl]-N-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine?
The canonical SMILES for 5-[(E)-2-(6-chloro-2H-benzotriazol-4-yl)ethenyl]-N-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine is O=S(=O)(c1ccc(Nc2ncc(/C=C/c3cc(Cl)cc4n[nH]nc34)cn2)cc1)N1CCNCC1.
What is the InChIKey of 5-[(E)-2-(6-chloro-2H-benzotriazol-4-yl)ethenyl]-N-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine?
The InChIKey is QEVJLGVUJLIKFL-OWOJBTEDSA-N. The full InChI is InChI=1S/C22H21ClN8O2S/c23-17-11-16(21-20(12-17)28-30-29-21)2-1-15-13-25-22(26-14-15)27-18-3-5-19(6-4-18)34(32,33)31-9-7-24-8-10-31/h1-6,11-14,24H,7-10H2,(H,25,26,27)(H,28,29,30)/b2-1+.
What are the key properties of 5-[(E)-2-(6-chloro-2H-benzotriazol-4-yl)ethenyl]-N-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine?
5-[(E)-2-(6-chloro-2H-benzotriazol-4-yl)ethenyl]-N-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine has a molecular weight of 496.98 g/mol, XLogP of 2.91, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(6-chloro-2H-benzotriazol-4-yl)ethenyl]-N-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine is sourced from PubChem (CID 16662525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).