(4-bromothiophen-2-yl)-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone

C18H23BrN6OS — CID 122343517

IUPAC(4-bromothiophen-2-yl)-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCN1CCN(c2cc(N3CCN(C(=O)c4cc(Br)cs4)CC3)ncn2)CC1
InChIInChI=1S/C18H23BrN6OS/c1-22-2-4-23(5-3-22)16-11-17(21-13-20-16)24-6-8-25(9-7-24)18(26)15-10-14(19)12-27-15/h10-13H,2-9H2,1H3
InChIKeyFDUITWDDRSBBFW-UHFFFAOYSA-N
MW451.39 g/mol
LogP2.01
Rot. Bonds3

About (4-bromothiophen-2-yl)-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone

(4-bromothiophen-2-yl)-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 122343517) has the molecular formula C18H23BrN6OS and a molecular weight of 451.39 g/mol. Its IUPAC name is (4-bromothiophen-2-yl)-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromothiophen-2-yl)-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID122343517
Molecular FormulaC18H23BrN6OS
Molecular Weight451.39 g/mol
Exact Mass450.08
IUPAC Name(4-bromothiophen-2-yl)-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCN1CCN(c2cc(N3CCN(C(=O)c4cc(Br)cs4)CC3)ncn2)CC1
InChIInChI=1S/C18H23BrN6OS/c1-22-2-4-23(5-3-22)16-11-17(21-13-20-16)24-6-8-25(9-7-24)18(26)15-10-14(19)12-27-15/h10-13H,2-9H2,1H3
InChIKeyFDUITWDDRSBBFW-UHFFFAOYSA-N
XLogP2.01
TPSA55.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.39
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]piperazin-1-yl]-(4-methylthiophen-2-yl)methanone
CID 122336406
(4-bromothiophen-2-yl)-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 122335278
(4-bromothiophen-2-yl)-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 122341630
(2,4-dimethyl-1,3-thiazol-5-yl)-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122343357
(2-bromo-5-methoxyphenyl)-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122343540
azepan-1-yl-(4-bromothiophen-2-yl)methanone
CID 2225278
(4-methylpiperazin-1-yl)-(6-piperidin-1-ylpyrimidin-4-yl)methanone
CID 109341569
(4-bromothiophen-2-yl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 17173770
cyclopentyl-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122343339
2-methoxy-1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 122343340
1,3-benzodioxol-5-yl-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 70704069
(3-fluoro-4-methoxyphenyl)-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122343513

Frequently Asked Questions

What is the IUPAC name of (4-bromothiophen-2-yl)-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of (4-bromothiophen-2-yl)-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone (CID 122343517) is (4-bromothiophen-2-yl)-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (4-bromothiophen-2-yl)-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for (4-bromothiophen-2-yl)-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone is CN1CCN(c2cc(N3CCN(C(=O)c4cc(Br)cs4)CC3)ncn2)CC1.
What is the InChIKey of (4-bromothiophen-2-yl)-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is FDUITWDDRSBBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN6OS/c1-22-2-4-23(5-3-22)16-11-17(21-13-20-16)24-6-8-25(9-7-24)18(26)15-10-14(19)12-27-15/h10-13H,2-9H2,1H3.
What are the key properties of (4-bromothiophen-2-yl)-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone?
(4-bromothiophen-2-yl)-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 451.39 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromothiophen-2-yl)-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 122343517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).