5-[2-(2,4-difluorophenyl)sulfonylethenyl]-4-N-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine

C24H26F2N6O2S — CID 121301818

IUPAC5-[2-(2,4-difluorophenyl)sulfonylethenyl]-4-N-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C=CS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C24H26F2N6O2S/c1-27-23-17(9-14-35(33,34)22-8-3-18(25)15-21(22)26)16-28-24(30-23)29-19-4-6-20(7-5-19)32-12-10-31(2)11-13-32/h3-9,14-16H,10-13H2,1-2H3,(H2,27,28,29,30)
InChIKeyDSJNCNQCEYCVHK-UHFFFAOYSA-N
MW500.58 g/mol
LogP3.74
Rot. Bonds7

About 5-[2-(2,4-difluorophenyl)sulfonylethenyl]-4-N-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine

5-[2-(2,4-difluorophenyl)sulfonylethenyl]-4-N-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine (PubChem CID 121301818) has the molecular formula C24H26F2N6O2S and a molecular weight of 500.58 g/mol. Its IUPAC name is 5-[2-(2,4-difluorophenyl)sulfonylethenyl]-4-N-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[2-(2,4-difluorophenyl)sulfonylethenyl]-4-N-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
PubChem CID121301818
Molecular FormulaC24H26F2N6O2S
Molecular Weight500.58 g/mol
Exact Mass500.18
IUPAC Name5-[2-(2,4-difluorophenyl)sulfonylethenyl]-4-N-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C=CS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C24H26F2N6O2S/c1-27-23-17(9-14-35(33,34)22-8-3-18(25)15-21(22)26)16-28-24(30-23)29-19-4-6-20(7-5-19)32-12-10-31(2)11-13-32/h3-9,14-16H,10-13H2,1-2H3,(H2,27,28,29,30)
InChIKeyDSJNCNQCEYCVHK-UHFFFAOYSA-N
XLogP3.74
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.58
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-[2-(2,4-difluorophenyl)sulfonylethenyl]-2-N-(1H-indazol-5-yl)-4-N-methylpyrimidine-2,4-diamine
CID 121301806
5-[(E)-2-(2,4-difluorophenyl)sulfonylethenyl]-N-methyl-2-methylsulfanylpyrimidin-4-amine
CID 90467082
4-[4-(methylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]but-3-en-2-one
CID 90456817
5-chloro-4-N-[(4-fluorophenyl)methyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 162732602
4-N,5-dimethyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;tris(phosphanyl)phosphane
CID 157145988
4-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-hydroxybenzamide
CID 163214030
methyl 3-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate
CID 162721140
4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 147049815
4-N-[3-[(ethylsulfamoylamino)methyl]phenyl]-5-fluoro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 67094000
4-N-(1-ethenylsulfonylspiro[2H-indole-3,1'-cyclopropane]-6-yl)-5-fluoro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 118507456
5-bromo-4-N-(3-tert-butylsulfonylphenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 67094133
(E)-3-[4-(cyclohexylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]prop-2-enenitrile
CID 90466629

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,4-difluorophenyl)sulfonylethenyl]-4-N-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[2-(2,4-difluorophenyl)sulfonylethenyl]-4-N-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine (CID 121301818) is 5-[2-(2,4-difluorophenyl)sulfonylethenyl]-4-N-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[2-(2,4-difluorophenyl)sulfonylethenyl]-4-N-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[2-(2,4-difluorophenyl)sulfonylethenyl]-4-N-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine is CNc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C=CS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of 5-[2-(2,4-difluorophenyl)sulfonylethenyl]-4-N-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is DSJNCNQCEYCVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N6O2S/c1-27-23-17(9-14-35(33,34)22-8-3-18(25)15-21(22)26)16-28-24(30-23)29-19-4-6-20(7-5-19)32-12-10-31(2)11-13-32/h3-9,14-16H,10-13H2,1-2H3,(H2,27,28,29,30).
What are the key properties of 5-[2-(2,4-difluorophenyl)sulfonylethenyl]-4-N-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
5-[2-(2,4-difluorophenyl)sulfonylethenyl]-4-N-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 500.58 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,4-difluorophenyl)sulfonylethenyl]-4-N-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 121301818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).