5-[2-[4-[(Z)-1-methyliminobut-2-en-2-yl]phenyl]ethenyl]-N-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine

C27H30N6O2S — CID 173497923

IUPAC5-[2-[4-[(Z)-1-methyliminobut-2-en-2-yl]phenyl]ethenyl]-N-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine
SMILESC/C=C(\C=N\C)c1ccc(C=Cc2cnc(Nc3ccc(S(=O)(=O)N4CCNCC4)cc3)nc2)cc1
InChIInChI=1S/C27H30N6O2S/c1-3-23(20-28-2)24-8-6-21(7-9-24)4-5-22-18-30-27(31-19-22)32-25-10-12-26(13-11-25)36(34,35)33-16-14-29-15-17-33/h3-13,18-20,29H,14-17H2,1-2H3,(H,30,31,32)/b5-4?,23-3+,28-20+
InChIKeyRBUQGKCWBAHMJA-GJVCESNCSA-N
MW502.64 g/mol
LogP4.09
Rot. Bonds8

About 5-[2-[4-[(Z)-1-methyliminobut-2-en-2-yl]phenyl]ethenyl]-N-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine

5-[2-[4-[(Z)-1-methyliminobut-2-en-2-yl]phenyl]ethenyl]-N-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine (PubChem CID 173497923) has the molecular formula C27H30N6O2S and a molecular weight of 502.64 g/mol. Its IUPAC name is 5-[2-[4-[(Z)-1-methyliminobut-2-en-2-yl]phenyl]ethenyl]-N-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-[2-[4-[(Z)-1-methyliminobut-2-en-2-yl]phenyl]ethenyl]-N-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine
PubChem CID173497923
Molecular FormulaC27H30N6O2S
Molecular Weight502.64 g/mol
Exact Mass502.22
IUPAC Name5-[2-[4-[(Z)-1-methyliminobut-2-en-2-yl]phenyl]ethenyl]-N-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine
SMILESC/C=C(\C=N\C)c1ccc(C=Cc2cnc(Nc3ccc(S(=O)(=O)N4CCNCC4)cc3)nc2)cc1
InChIInChI=1S/C27H30N6O2S/c1-3-23(20-28-2)24-8-6-21(7-9-24)4-5-22-18-30-27(31-19-22)32-25-10-12-26(13-11-25)36(34,35)33-16-14-29-15-17-33/h3-13,18-20,29H,14-17H2,1-2H3,(H,30,31,32)/b5-4?,23-3+,28-20+
InChIKeyRBUQGKCWBAHMJA-GJVCESNCSA-N
XLogP4.09
TPSA99.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.64
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-2-[2-[4-(1,4-diazepan-1-ylsulfonyl)anilino]pyrimidin-5-yl]ethenyl]benzenesulfonamide
CID 16662444
5-[(E)-2-(6-chloro-2H-benzotriazol-4-yl)ethenyl]-N-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine
CID 16662525
3-[2-[2-[4-(1,4-diazepan-1-ylsulfonyl)anilino]pyrimidin-5-yl]ethenyl]benzenesulfonamide
CID 69443908
5-[(E)-2-[6-(iodomethyl)-2H-benzotriazol-4-yl]ethenyl]-N-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine
CID 89353362
5-[(E)-2-[4-[(Z)-1-(ethylideneamino)prop-1-enyl]phenyl]ethenyl]-N-(4-piperazin-1-ylsulfonylcyclohexa-1,3-dien-5-yn-1-yl)pyrimidin-2-amine
CID 143457194
N-[4-(1,4-diazepan-1-ylsulfonyl)phenyl]-5-[2-(1H-indazol-4-yl)ethenyl]pyrimidin-2-amine
CID 69443111
tert-butyl 4-[4-[[5-[2-(4-bromophenyl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylpiperazine-1-carboxylate
CID 69443800
5-[(E)-2-(3-amino-5-chloro-2-diazenylphenyl)ethenyl]-N-[4-(1,4-diazepan-1-ylsulfonyl)phenyl]pyrimidin-2-amine
CID 89362252
[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
3-[(E)-2-[2-(3-fluoro-4-piperazin-1-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenol
CID 58901657
6-methyl-N-[6-[(E)-2-[2-(4-piperazin-1-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-yl]-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide
CID 143457483
3-[2-[2-[4-piperazin-1-ylsulfonyl-3-(trifluoromethyl)anilino]pyrimidin-5-yl]ethenyl]phenol
CID 69441636

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[(Z)-1-methyliminobut-2-en-2-yl]phenyl]ethenyl]-N-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine?
The IUPAC name of 5-[2-[4-[(Z)-1-methyliminobut-2-en-2-yl]phenyl]ethenyl]-N-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine (CID 173497923) is 5-[2-[4-[(Z)-1-methyliminobut-2-en-2-yl]phenyl]ethenyl]-N-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine.
What is the SMILES notation for 5-[2-[4-[(Z)-1-methyliminobut-2-en-2-yl]phenyl]ethenyl]-N-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine?
The canonical SMILES for 5-[2-[4-[(Z)-1-methyliminobut-2-en-2-yl]phenyl]ethenyl]-N-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine is C/C=C(\C=N\C)c1ccc(C=Cc2cnc(Nc3ccc(S(=O)(=O)N4CCNCC4)cc3)nc2)cc1.
What is the InChIKey of 5-[2-[4-[(Z)-1-methyliminobut-2-en-2-yl]phenyl]ethenyl]-N-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine?
The InChIKey is RBUQGKCWBAHMJA-GJVCESNCSA-N. The full InChI is InChI=1S/C27H30N6O2S/c1-3-23(20-28-2)24-8-6-21(7-9-24)4-5-22-18-30-27(31-19-22)32-25-10-12-26(13-11-25)36(34,35)33-16-14-29-15-17-33/h3-13,18-20,29H,14-17H2,1-2H3,(H,30,31,32)/b5-4?,23-3+,28-20+.
What are the key properties of 5-[2-[4-[(Z)-1-methyliminobut-2-en-2-yl]phenyl]ethenyl]-N-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine?
5-[2-[4-[(Z)-1-methyliminobut-2-en-2-yl]phenyl]ethenyl]-N-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine has a molecular weight of 502.64 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[(Z)-1-methyliminobut-2-en-2-yl]phenyl]ethenyl]-N-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine is sourced from PubChem (CID 173497923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).