2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-N-(4-methoxyphenyl)-6-methylpyrimidin-4-amine

C20H22BrN5O3S2 — CID 122346739

IUPAC2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-N-(4-methoxyphenyl)-6-methylpyrimidin-4-amine
SMILESCOc1ccc(Nc2cc(C)nc(N3CCN(S(=O)(=O)c4ccc(Br)s4)CC3)n2)cc1
InChIInChI=1S/C20H22BrN5O3S2/c1-14-13-18(23-15-3-5-16(29-2)6-4-15)24-20(22-14)25-9-11-26(12-10-25)31(27,28)19-8-7-17(21)30-19/h3-8,13H,9-12H2,1-2H3,(H,22,23,24)
InChIKeySPXMHHCYZUGTLK-UHFFFAOYSA-N
MW524.47 g/mol
LogP3.87
Rot. Bonds6

About 2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-N-(4-methoxyphenyl)-6-methylpyrimidin-4-amine

2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-N-(4-methoxyphenyl)-6-methylpyrimidin-4-amine (PubChem CID 122346739) has the molecular formula C20H22BrN5O3S2 and a molecular weight of 524.47 g/mol. Its IUPAC name is 2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-N-(4-methoxyphenyl)-6-methylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-N-(4-methoxyphenyl)-6-methylpyrimidin-4-amine
PubChem CID122346739
Molecular FormulaC20H22BrN5O3S2
Molecular Weight524.47 g/mol
Exact Mass523.03
IUPAC Name2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-N-(4-methoxyphenyl)-6-methylpyrimidin-4-amine
SMILESCOc1ccc(Nc2cc(C)nc(N3CCN(S(=O)(=O)c4ccc(Br)s4)CC3)n2)cc1
InChIInChI=1S/C20H22BrN5O3S2/c1-14-13-18(23-15-3-5-16(29-2)6-4-15)24-20(22-14)25-9-11-26(12-10-25)31(27,28)19-8-7-17(21)30-19/h3-8,13H,9-12H2,1-2H3,(H,22,23,24)
InChIKeySPXMHHCYZUGTLK-UHFFFAOYSA-N
XLogP3.87
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.47
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-N-(4-methoxyphenyl)-6-methylpyrimidin-4-amine with MolForge

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Related Compounds

N-(4-methoxyphenyl)-6-methyl-2-[4-(1,2-oxazol-4-ylsulfonyl)piperazin-1-yl]pyrimidin-4-amine
CID 122346771
2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-N-(4-methoxyphenyl)-6-methylpyrimidin-4-amine
CID 27653130
2-[4-(3-methoxy-4-methylphenyl)sulfonylpiperazin-1-yl]-N-(4-methoxyphenyl)-6-methylpyrimidin-4-amine
CID 122549460
4-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-6-methyl-N-(4-methylphenyl)pyrimidin-2-amine
CID 122348515
(4-bromothiophen-2-yl)-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 122346657
2-[4-[(2,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-N-(4-methoxyphenyl)-6-methylpyrimidin-4-amine
CID 122346744
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-6-methyl-N-phenylpyrimidin-4-amine
CID 44826804
2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-methyl-N-(5-methyl-2-pyridinyl)pyrimidin-4-amine
CID 122632244
2-[4-(3-fluoro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-methyl-N-(4-methylphenyl)pyrimidin-4-amine
CID 122346510
4-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-6-methoxy-2-methylpyrimidine
CID 122332434
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-N-(4-methoxyphenyl)-6-methylpyrimidin-4-amine?
The IUPAC name of 2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-N-(4-methoxyphenyl)-6-methylpyrimidin-4-amine (CID 122346739) is 2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-N-(4-methoxyphenyl)-6-methylpyrimidin-4-amine.
What is the SMILES notation for 2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-N-(4-methoxyphenyl)-6-methylpyrimidin-4-amine?
The canonical SMILES for 2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-N-(4-methoxyphenyl)-6-methylpyrimidin-4-amine is COc1ccc(Nc2cc(C)nc(N3CCN(S(=O)(=O)c4ccc(Br)s4)CC3)n2)cc1.
What is the InChIKey of 2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-N-(4-methoxyphenyl)-6-methylpyrimidin-4-amine?
The InChIKey is SPXMHHCYZUGTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN5O3S2/c1-14-13-18(23-15-3-5-16(29-2)6-4-15)24-20(22-14)25-9-11-26(12-10-25)31(27,28)19-8-7-17(21)30-19/h3-8,13H,9-12H2,1-2H3,(H,22,23,24).
What are the key properties of 2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-N-(4-methoxyphenyl)-6-methylpyrimidin-4-amine?
2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-N-(4-methoxyphenyl)-6-methylpyrimidin-4-amine has a molecular weight of 524.47 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-N-(4-methoxyphenyl)-6-methylpyrimidin-4-amine is sourced from PubChem (CID 122346739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).