4-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-6-methyl-N-(4-methylphenyl)pyrimidin-2-amine

C20H22BrN5O2S2 — CID 122348515

IUPAC4-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-6-methyl-N-(4-methylphenyl)pyrimidin-2-amine
SMILESCc1ccc(Nc2nc(C)cc(N3CCN(S(=O)(=O)c4ccc(Br)s4)CC3)n2)cc1
InChIInChI=1S/C20H22BrN5O2S2/c1-14-3-5-16(6-4-14)23-20-22-15(2)13-18(24-20)25-9-11-26(12-10-25)30(27,28)19-8-7-17(21)29-19/h3-8,13H,9-12H2,1-2H3,(H,22,23,24)
InChIKeyQBDAQMOPRIFRIJ-UHFFFAOYSA-N
MW508.47 g/mol
LogP4.17
Rot. Bonds5

About 4-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-6-methyl-N-(4-methylphenyl)pyrimidin-2-amine

4-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-6-methyl-N-(4-methylphenyl)pyrimidin-2-amine (PubChem CID 122348515) has the molecular formula C20H22BrN5O2S2 and a molecular weight of 508.47 g/mol. Its IUPAC name is 4-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-6-methyl-N-(4-methylphenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-6-methyl-N-(4-methylphenyl)pyrimidin-2-amine
PubChem CID122348515
Molecular FormulaC20H22BrN5O2S2
Molecular Weight508.47 g/mol
Exact Mass507.04
IUPAC Name4-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-6-methyl-N-(4-methylphenyl)pyrimidin-2-amine
SMILESCc1ccc(Nc2nc(C)cc(N3CCN(S(=O)(=O)c4ccc(Br)s4)CC3)n2)cc1
InChIInChI=1S/C20H22BrN5O2S2/c1-14-3-5-16(6-4-14)23-20-22-15(2)13-18(24-20)25-9-11-26(12-10-25)30(27,28)19-8-7-17(21)29-19/h3-8,13H,9-12H2,1-2H3,(H,22,23,24)
InChIKeyQBDAQMOPRIFRIJ-UHFFFAOYSA-N
XLogP4.17
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.47
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-6-methyl-N-(4-methylphenyl)pyrimidin-2-amine
CID 53047743
4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-6-methyl-N-(4-methylphenyl)pyrimidin-2-amine
CID 53047748
4-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-6-methyl-N-(4-methylphenyl)pyrimidin-2-amine
CID 53047759
2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-N-(4-methoxyphenyl)-6-methylpyrimidin-4-amine
CID 122346739
4-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-6-methoxy-2-methylpyrimidine
CID 122332434
4-methyl-N-(4-methylphenyl)-6-[4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrimidin-2-amine
CID 122348539
[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 53047653
6-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-2-methyl-N-pyridin-2-ylpyrimidin-4-amine
CID 122350061
(3-bromophenyl)-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 121090329
4-[4-(3-chlorophenyl)piperazin-1-yl]-6-methyl-N-(4-methylphenyl)pyrimidin-2-amine
CID 112923615
[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 122348327
1-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113194155

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-6-methyl-N-(4-methylphenyl)pyrimidin-2-amine?
The IUPAC name of 4-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-6-methyl-N-(4-methylphenyl)pyrimidin-2-amine (CID 122348515) is 4-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-6-methyl-N-(4-methylphenyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-6-methyl-N-(4-methylphenyl)pyrimidin-2-amine?
The canonical SMILES for 4-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-6-methyl-N-(4-methylphenyl)pyrimidin-2-amine is Cc1ccc(Nc2nc(C)cc(N3CCN(S(=O)(=O)c4ccc(Br)s4)CC3)n2)cc1.
What is the InChIKey of 4-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-6-methyl-N-(4-methylphenyl)pyrimidin-2-amine?
The InChIKey is QBDAQMOPRIFRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN5O2S2/c1-14-3-5-16(6-4-14)23-20-22-15(2)13-18(24-20)25-9-11-26(12-10-25)30(27,28)19-8-7-17(21)29-19/h3-8,13H,9-12H2,1-2H3,(H,22,23,24).
What are the key properties of 4-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-6-methyl-N-(4-methylphenyl)pyrimidin-2-amine?
4-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-6-methyl-N-(4-methylphenyl)pyrimidin-2-amine has a molecular weight of 508.47 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-6-methyl-N-(4-methylphenyl)pyrimidin-2-amine is sourced from PubChem (CID 122348515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).