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

C27H28N6O2S — CID 143457194

IUPAC5-[(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
SMILESC/C=C(\N=C\C)c1ccc(/C=C/c2cnc(Nc3c#cc(S(=O)(=O)N4CCNCC4)cc3)nc2)cc1
InChIInChI=1S/C27H28N6O2S/c1-3-26(29-4-2)23-9-7-21(8-10-23)5-6-22-19-30-27(31-20-22)32-24-11-13-25(14-12-24)36(34,35)33-17-15-28-16-18-33/h3-11,13,19-20,28H,15-18H2,1-2H3,(H,30,31,32)/b6-5+,26-3-,29-4+
InChIKeyJMWSHPVPPIEURG-ONYNMJFOSA-N
MW500.63 g/mol
LogP4.04
Rot. Bonds8

About 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

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 (PubChem CID 143457194) has the molecular formula C27H28N6O2S and a molecular weight of 500.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID143457194
Molecular FormulaC27H28N6O2S
Molecular Weight500.63 g/mol
Exact Mass500.20
IUPAC Name5-[(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
SMILESC/C=C(\N=C\C)c1ccc(/C=C/c2cnc(Nc3c#cc(S(=O)(=O)N4CCNCC4)cc3)nc2)cc1
InChIInChI=1S/C27H28N6O2S/c1-3-26(29-4-2)23-9-7-21(8-10-23)5-6-22-19-30-27(31-20-22)32-24-11-13-25(14-12-24)36(34,35)33-17-15-28-16-18-33/h3-11,13,19-20,28H,15-18H2,1-2H3,(H,30,31,32)/b6-5+,26-3-,29-4+
InChIKeyJMWSHPVPPIEURG-ONYNMJFOSA-N
XLogP4.04
TPSA99.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.63
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

5-[2-[4-[(Z)-1-methyliminobut-2-en-2-yl]phenyl]ethenyl]-N-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine
CID 173497923
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-[(E)-2-[2-(3-fluoro-4-piperazin-1-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenol
CID 58901657
3-[2-[2-[4-piperazin-1-ylsulfonyl-3-(trifluoromethyl)anilino]pyrimidin-5-yl]ethenyl]phenol
CID 69441636
N-[4-(1,4-diazepan-1-ylsulfonyl)phenyl]-5-[2-(1H-indazol-4-yl)ethenyl]pyrimidin-2-amine
CID 69443111
3-[2-[2-[4-(1,4-diazepan-1-ylsulfonyl)anilino]pyrimidin-5-yl]ethenyl]benzenesulfonamide
CID 69443908
tert-butyl 4-[4-[[5-[2-(4-bromophenyl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylpiperazine-1-carboxylate
CID 69443800
5-[(E)-2-[6-(iodomethyl)-2H-benzotriazol-4-yl]ethenyl]-N-(4-piperazin-1-ylsulfonylphenyl)pyrimidin-2-amine
CID 89353362
6-[2-[2-[4-(1,4-diazepan-1-ylsulfonyl)-3-methylanilino]pyrimidin-5-yl]ethenyl]-1,3-benzothiazol-2-amine;hydrochloride
CID 173169680
5-[(E)-2-(3-amino-5-chloro-2-diazenylphenyl)ethenyl]-N-[4-(1,4-diazepan-1-ylsulfonyl)phenyl]pyrimidin-2-amine
CID 89362252
[4-[[5-[2-(1H-indazol-4-yl)ethenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone
CID 69445618

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C=C(\N=C\C)c1ccc(/C=C/c2cnc(Nc3c#cc(S(=O)(=O)N4CCNCC4)cc3)nc2)cc1.
What is the InChIKey of 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?
The InChIKey is JMWSHPVPPIEURG-ONYNMJFOSA-N. The full InChI is InChI=1S/C27H28N6O2S/c1-3-26(29-4-2)23-9-7-21(8-10-23)5-6-22-19-30-27(31-20-22)32-24-11-13-25(14-12-24)36(34,35)33-17-15-28-16-18-33/h3-11,13,19-20,28H,15-18H2,1-2H3,(H,30,31,32)/b6-5+,26-3-,29-4+.
What are the key properties of 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?
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 has a molecular weight of 500.63 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143457194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).