4-[[6-methyl-2-[4-(4-propoxyphenyl)sulfonylpiperazin-1-yl]pyrimidin-4-yl]amino]benzonitrile

C25H28N6O3S — CID 134410116

IUPAC4-[[6-methyl-2-[4-(4-propoxyphenyl)sulfonylpiperazin-1-yl]pyrimidin-4-yl]amino]benzonitrile
SMILESCCCOc1ccc(S(=O)(=O)N2CCN(c3nc(C)cc(Nc4ccc(C#N)cc4)n3)CC2)cc1
InChIInChI=1S/C25H28N6O3S/c1-3-16-34-22-8-10-23(11-9-22)35(32,33)31-14-12-30(13-15-31)25-27-19(2)17-24(29-25)28-21-6-4-20(18-26)5-7-21/h4-11,17H,3,12-16H2,1-2H3,(H,27,28,29)
InChIKeyBCGDGNLSMASPKL-UHFFFAOYSA-N
MW492.61 g/mol
LogP3.70
Rot. Bonds8

About 4-[[6-methyl-2-[4-(4-propoxyphenyl)sulfonylpiperazin-1-yl]pyrimidin-4-yl]amino]benzonitrile

4-[[6-methyl-2-[4-(4-propoxyphenyl)sulfonylpiperazin-1-yl]pyrimidin-4-yl]amino]benzonitrile (PubChem CID 134410116) has the molecular formula C25H28N6O3S and a molecular weight of 492.61 g/mol. Its IUPAC name is 4-[[6-methyl-2-[4-(4-propoxyphenyl)sulfonylpiperazin-1-yl]pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[6-methyl-2-[4-(4-propoxyphenyl)sulfonylpiperazin-1-yl]pyrimidin-4-yl]amino]benzonitrile
PubChem CID134410116
Molecular FormulaC25H28N6O3S
Molecular Weight492.61 g/mol
Exact Mass492.19
IUPAC Name4-[[6-methyl-2-[4-(4-propoxyphenyl)sulfonylpiperazin-1-yl]pyrimidin-4-yl]amino]benzonitrile
SMILESCCCOc1ccc(S(=O)(=O)N2CCN(c3nc(C)cc(Nc4ccc(C#N)cc4)n3)CC2)cc1
InChIInChI=1S/C25H28N6O3S/c1-3-16-34-22-8-10-23(11-9-22)35(32,33)31-14-12-30(13-15-31)25-27-19(2)17-24(29-25)28-21-6-4-20(18-26)5-7-21/h4-11,17H,3,12-16H2,1-2H3,(H,27,28,29)
InChIKeyBCGDGNLSMASPKL-UHFFFAOYSA-N
XLogP3.70
TPSA111.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.61
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-N-(4-methoxyphenyl)-6-methylpyrimidin-4-amine
CID 27653130
N-(4-fluorophenyl)-2-[4-(4-pentoxyphenyl)sulfonylpiperazin-1-yl]-6-(trifluoromethyl)pyrimidin-4-amine
CID 122632232
2-[4-(3-methoxy-4-methylphenyl)sulfonylpiperazin-1-yl]-N-(4-methoxyphenyl)-6-methylpyrimidin-4-amine
CID 122549460
6-methyl-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-naphthalen-2-ylpyrimidin-4-amine
CID 134410110
N-(4-methoxyphenyl)-6-methyl-2-[4-(1,2-oxazol-4-ylsulfonyl)piperazin-1-yl]pyrimidin-4-amine
CID 122346771
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-6-methyl-N-phenylpyrimidin-4-amine
CID 44826804
2-[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-6-methyl-N-(4-methylphenyl)pyrimidin-4-amine
CID 122346548
2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-methyl-N-(5-methyl-2-pyridinyl)pyrimidin-4-amine
CID 122632244
tert-butyl 4-[4-(4-cyanoanilino)-6-methylpyrimidin-2-yl]piperazine-1-carboxylate
CID 122624151
2-(4-ethylsulfonylpiperazin-1-yl)-6-methyl-N-phenylpyrimidin-4-amine
CID 53093475
2-[4-(3-fluoro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-methyl-N-(4-methylphenyl)pyrimidin-4-amine
CID 122346510
4-[[2-(4-benzylpiperidin-1-yl)-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112925851

Frequently Asked Questions

What is the IUPAC name of 4-[[6-methyl-2-[4-(4-propoxyphenyl)sulfonylpiperazin-1-yl]pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 4-[[6-methyl-2-[4-(4-propoxyphenyl)sulfonylpiperazin-1-yl]pyrimidin-4-yl]amino]benzonitrile (CID 134410116) is 4-[[6-methyl-2-[4-(4-propoxyphenyl)sulfonylpiperazin-1-yl]pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[6-methyl-2-[4-(4-propoxyphenyl)sulfonylpiperazin-1-yl]pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 4-[[6-methyl-2-[4-(4-propoxyphenyl)sulfonylpiperazin-1-yl]pyrimidin-4-yl]amino]benzonitrile is CCCOc1ccc(S(=O)(=O)N2CCN(c3nc(C)cc(Nc4ccc(C#N)cc4)n3)CC2)cc1.
What is the InChIKey of 4-[[6-methyl-2-[4-(4-propoxyphenyl)sulfonylpiperazin-1-yl]pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is BCGDGNLSMASPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O3S/c1-3-16-34-22-8-10-23(11-9-22)35(32,33)31-14-12-30(13-15-31)25-27-19(2)17-24(29-25)28-21-6-4-20(18-26)5-7-21/h4-11,17H,3,12-16H2,1-2H3,(H,27,28,29).
What are the key properties of 4-[[6-methyl-2-[4-(4-propoxyphenyl)sulfonylpiperazin-1-yl]pyrimidin-4-yl]amino]benzonitrile?
4-[[6-methyl-2-[4-(4-propoxyphenyl)sulfonylpiperazin-1-yl]pyrimidin-4-yl]amino]benzonitrile has a molecular weight of 492.61 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-methyl-2-[4-(4-propoxyphenyl)sulfonylpiperazin-1-yl]pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 134410116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).