2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-1-(4-benzylpiperazin-1-yl)ethanone

C24H31ClN6O2S — CID 3921786

IUPAC2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-1-(4-benzylpiperazin-1-yl)ethanone
SMILESCC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)N3CCN(Cc4ccccc4)CC3)n2)CC1C
InChIInChI=1S/C24H31ClN6O2S/c1-18-15-30(12-13-31(18)19(2)32)22-14-21(25)26-24(27-22)34-17-23(33)29-10-8-28(9-11-29)16-20-6-4-3-5-7-20/h3-7,14,18H,8-13,15-17H2,1-2H3
InChIKeyAOJZTGLGQBJSLM-UHFFFAOYSA-N
MW503.07 g/mol
LogP2.62
Rot. Bonds6

About 2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-1-(4-benzylpiperazin-1-yl)ethanone

2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-1-(4-benzylpiperazin-1-yl)ethanone (PubChem CID 3921786) has the molecular formula C24H31ClN6O2S and a molecular weight of 503.07 g/mol. Its IUPAC name is 2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-1-(4-benzylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-1-(4-benzylpiperazin-1-yl)ethanone
PubChem CID3921786
Molecular FormulaC24H31ClN6O2S
Molecular Weight503.07 g/mol
Exact Mass502.19
IUPAC Name2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-1-(4-benzylpiperazin-1-yl)ethanone
SMILESCC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)N3CCN(Cc4ccccc4)CC3)n2)CC1C
InChIInChI=1S/C24H31ClN6O2S/c1-18-15-30(12-13-31(18)19(2)32)22-14-21(25)26-24(27-22)34-17-23(33)29-10-8-28(9-11-29)16-20-6-4-3-5-7-20/h3-7,14,18H,8-13,15-17H2,1-2H3
InChIKeyAOJZTGLGQBJSLM-UHFFFAOYSA-N
XLogP2.62
TPSA72.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.07
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 4010240
2-[4-[(3R)-4-acetyl-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanyl-1-piperidin-1-ylethanone
CID 1067636
2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylacetic acid
CID 42758746
2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide
CID 4018376
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[4-chloro-6-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylethanone
CID 5163813
1-[4-[2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one
CID 3681919
1-[4-[2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one
CID 3267929
1-[4-[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-cyclopentylpropan-1-one
CID 42662749
(2S)-4-[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-tert-butyl-2-methylpiperazine-1-carboxamide
CID 98250649
4-[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-tert-butyl-2-methylpiperazine-1-carboxamide
CID 42662867
2-[4-chloro-6-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 3662961
4-[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide
CID 42662810

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-1-(4-benzylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-1-(4-benzylpiperazin-1-yl)ethanone (CID 3921786) is 2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-1-(4-benzylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-1-(4-benzylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-1-(4-benzylpiperazin-1-yl)ethanone is CC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)N3CCN(Cc4ccccc4)CC3)n2)CC1C.
What is the InChIKey of 2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-1-(4-benzylpiperazin-1-yl)ethanone?
The InChIKey is AOJZTGLGQBJSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN6O2S/c1-18-15-30(12-13-31(18)19(2)32)22-14-21(25)26-24(27-22)34-17-23(33)29-10-8-28(9-11-29)16-20-6-4-3-5-7-20/h3-7,14,18H,8-13,15-17H2,1-2H3.
What are the key properties of 2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-1-(4-benzylpiperazin-1-yl)ethanone?
2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-1-(4-benzylpiperazin-1-yl)ethanone has a molecular weight of 503.07 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-1-(4-benzylpiperazin-1-yl)ethanone is sourced from PubChem (CID 3921786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).