2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-N-(4-methylphenyl)-6-pyridin-2-ylpyrimidin-4-amine

C27H28N6O3S — CID 122624212

IUPAC2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-N-(4-methylphenyl)-6-pyridin-2-ylpyrimidin-4-amine
SMILESCOc1ccc(S(=O)(=O)N2CCN(c3nc(Nc4ccc(C)cc4)cc(-c4ccccn4)n3)CC2)cc1
InChIInChI=1S/C27H28N6O3S/c1-20-6-8-21(9-7-20)29-26-19-25(24-5-3-4-14-28-24)30-27(31-26)32-15-17-33(18-16-32)37(34,35)23-12-10-22(36-2)11-13-23/h3-14,19H,15-18H2,1-2H3,(H,29,30,31)
InChIKeyXOFGSRMXPXHJIC-UHFFFAOYSA-N
MW516.63 g/mol
LogP4.11
Rot. Bonds7

About 2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-N-(4-methylphenyl)-6-pyridin-2-ylpyrimidin-4-amine

2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-N-(4-methylphenyl)-6-pyridin-2-ylpyrimidin-4-amine (PubChem CID 122624212) has the molecular formula C27H28N6O3S and a molecular weight of 516.63 g/mol. Its IUPAC name is 2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-N-(4-methylphenyl)-6-pyridin-2-ylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-N-(4-methylphenyl)-6-pyridin-2-ylpyrimidin-4-amine
PubChem CID122624212
Molecular FormulaC27H28N6O3S
Molecular Weight516.63 g/mol
Exact Mass516.19
IUPAC Name2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-N-(4-methylphenyl)-6-pyridin-2-ylpyrimidin-4-amine
SMILESCOc1ccc(S(=O)(=O)N2CCN(c3nc(Nc4ccc(C)cc4)cc(-c4ccccn4)n3)CC2)cc1
InChIInChI=1S/C27H28N6O3S/c1-20-6-8-21(9-7-20)29-26-19-25(24-5-3-4-14-28-24)30-27(31-26)32-15-17-33(18-16-32)37(34,35)23-12-10-22(36-2)11-13-23/h3-14,19H,15-18H2,1-2H3,(H,29,30,31)
InChIKeyXOFGSRMXPXHJIC-UHFFFAOYSA-N
XLogP4.11
TPSA100.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.63
LogP ≤ 54.11
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
6-methyl-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-naphthalen-2-ylpyrimidin-4-amine
CID 134410110
2-[4-(3-methoxy-4-methylphenyl)sulfonylpiperazin-1-yl]-N-(4-methoxyphenyl)-6-methylpyrimidin-4-amine
CID 122549460
N-(4-fluorophenyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-4-amine
CID 122632220
2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-methyl-N-(5-methyl-2-pyridinyl)pyrimidin-4-amine
CID 122632244
2-[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-6-methyl-N-(4-methylphenyl)pyrimidin-4-amine
CID 122346548
2-[4-(3-fluoro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-methyl-N-(4-methylphenyl)pyrimidin-4-amine
CID 122346510
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
6-methyl-2-[4-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]piperazin-1-yl]-N-(4-methylphenyl)pyrimidin-4-amine
CID 22585381
2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-6-methyl-N-(4-methylphenyl)pyrimidin-4-amine
CID 27505760
4-(4-methoxyphenyl)-6-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 90517128

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-N-(4-methylphenyl)-6-pyridin-2-ylpyrimidin-4-amine?
The IUPAC name of 2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-N-(4-methylphenyl)-6-pyridin-2-ylpyrimidin-4-amine (CID 122624212) is 2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-N-(4-methylphenyl)-6-pyridin-2-ylpyrimidin-4-amine.
What is the SMILES notation for 2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-N-(4-methylphenyl)-6-pyridin-2-ylpyrimidin-4-amine?
The canonical SMILES for 2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-N-(4-methylphenyl)-6-pyridin-2-ylpyrimidin-4-amine is COc1ccc(S(=O)(=O)N2CCN(c3nc(Nc4ccc(C)cc4)cc(-c4ccccn4)n3)CC2)cc1.
What is the InChIKey of 2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-N-(4-methylphenyl)-6-pyridin-2-ylpyrimidin-4-amine?
The InChIKey is XOFGSRMXPXHJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O3S/c1-20-6-8-21(9-7-20)29-26-19-25(24-5-3-4-14-28-24)30-27(31-26)32-15-17-33(18-16-32)37(34,35)23-12-10-22(36-2)11-13-23/h3-14,19H,15-18H2,1-2H3,(H,29,30,31).
What are the key properties of 2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-N-(4-methylphenyl)-6-pyridin-2-ylpyrimidin-4-amine?
2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-N-(4-methylphenyl)-6-pyridin-2-ylpyrimidin-4-amine has a molecular weight of 516.63 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-N-(4-methylphenyl)-6-pyridin-2-ylpyrimidin-4-amine is sourced from PubChem (CID 122624212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).