2-[4-(3-fluoro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-methyl-N-(4-methylphenyl)pyrimidin-4-amine

C23H26FN5O3S — CID 122346510

IUPAC2-[4-(3-fluoro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-methyl-N-(4-methylphenyl)pyrimidin-4-amine
SMILESCOc1ccc(S(=O)(=O)N2CCN(c3nc(C)cc(Nc4ccc(C)cc4)n3)CC2)cc1F
InChIInChI=1S/C23H26FN5O3S/c1-16-4-6-18(7-5-16)26-22-14-17(2)25-23(27-22)28-10-12-29(13-11-28)33(30,31)19-8-9-21(32-3)20(24)15-19/h4-9,14-15H,10-13H2,1-3H3,(H,25,26,27)
InChIKeyOBMYSXQHSOGEFA-UHFFFAOYSA-N
MW471.56 g/mol
LogP3.50
Rot. Bonds6

About 2-[4-(3-fluoro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-methyl-N-(4-methylphenyl)pyrimidin-4-amine

2-[4-(3-fluoro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-methyl-N-(4-methylphenyl)pyrimidin-4-amine (PubChem CID 122346510) has the molecular formula C23H26FN5O3S and a molecular weight of 471.56 g/mol. Its IUPAC name is 2-[4-(3-fluoro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-methyl-N-(4-methylphenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-[4-(3-fluoro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-methyl-N-(4-methylphenyl)pyrimidin-4-amine
PubChem CID122346510
Molecular FormulaC23H26FN5O3S
Molecular Weight471.56 g/mol
Exact Mass471.17
IUPAC Name2-[4-(3-fluoro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-methyl-N-(4-methylphenyl)pyrimidin-4-amine
SMILESCOc1ccc(S(=O)(=O)N2CCN(c3nc(C)cc(Nc4ccc(C)cc4)n3)CC2)cc1F
InChIInChI=1S/C23H26FN5O3S/c1-16-4-6-18(7-5-16)26-22-14-17(2)25-23(27-22)28-10-12-29(13-11-28)33(30,31)19-8-9-21(32-3)20(24)15-19/h4-9,14-15H,10-13H2,1-3H3,(H,25,26,27)
InChIKeyOBMYSXQHSOGEFA-UHFFFAOYSA-N
XLogP3.50
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(3-methoxy-4-methylphenyl)sulfonylpiperazin-1-yl]-N-(4-methoxyphenyl)-6-methylpyrimidin-4-amine
CID 122549460
2-[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-6-methyl-N-(4-methylphenyl)pyrimidin-4-amine
CID 122346548
6-methyl-2-[4-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]piperazin-1-yl]-N-(4-methylphenyl)pyrimidin-4-amine
CID 22585381
6-methyl-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-naphthalen-2-ylpyrimidin-4-amine
CID 134410110
2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-N-(4-methoxyphenyl)-6-methylpyrimidin-4-amine
CID 27653130
6-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-methyl-N-(4-methylphenyl)pyrimidin-4-amine
CID 122348613
methyl 2-[3-[4-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]sulfonylphenyl]acetate
CID 122624117
2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-6-methyl-N-phenylpyrimidin-4-amine
CID 53093477
N-(4-methoxyphenyl)-6-methyl-2-[4-(1,2-oxazol-4-ylsulfonyl)piperazin-1-yl]pyrimidin-4-amine
CID 122346771
6-methyl-N-(4-methylphenyl)-2-[4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrimidin-4-amine
CID 122346524
2-[4-(5-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-6-methyl-N-(4-methylphenyl)pyrimidin-4-amine
CID 122346490
2-(4-cyclopropylsulfonylpiperazin-1-yl)-6-methyl-N-(4-methylphenyl)pyrimidin-4-amine
CID 122346493

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-fluoro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-methyl-N-(4-methylphenyl)pyrimidin-4-amine?
The IUPAC name of 2-[4-(3-fluoro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-methyl-N-(4-methylphenyl)pyrimidin-4-amine (CID 122346510) is 2-[4-(3-fluoro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-methyl-N-(4-methylphenyl)pyrimidin-4-amine.
What is the SMILES notation for 2-[4-(3-fluoro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-methyl-N-(4-methylphenyl)pyrimidin-4-amine?
The canonical SMILES for 2-[4-(3-fluoro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-methyl-N-(4-methylphenyl)pyrimidin-4-amine is COc1ccc(S(=O)(=O)N2CCN(c3nc(C)cc(Nc4ccc(C)cc4)n3)CC2)cc1F.
What is the InChIKey of 2-[4-(3-fluoro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-methyl-N-(4-methylphenyl)pyrimidin-4-amine?
The InChIKey is OBMYSXQHSOGEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O3S/c1-16-4-6-18(7-5-16)26-22-14-17(2)25-23(27-22)28-10-12-29(13-11-28)33(30,31)19-8-9-21(32-3)20(24)15-19/h4-9,14-15H,10-13H2,1-3H3,(H,25,26,27).
What are the key properties of 2-[4-(3-fluoro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-methyl-N-(4-methylphenyl)pyrimidin-4-amine?
2-[4-(3-fluoro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-methyl-N-(4-methylphenyl)pyrimidin-4-amine has a molecular weight of 471.56 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-fluoro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-methyl-N-(4-methylphenyl)pyrimidin-4-amine is sourced from PubChem (CID 122346510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).