2-[4-chloro-6-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone

C26H33ClN6O3S — CID 3662961

IUPAC2-[4-chloro-6-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1ccccc1N1CCN(C(=O)CSc2nc(Cl)cc(N3CCN(C(=O)C4CC4)C(C)C3)n2)CC1
InChIInChI=1S/C26H33ClN6O3S/c1-18-16-32(13-14-33(18)25(35)19-7-8-19)23-15-22(27)28-26(29-23)37-17-24(34)31-11-9-30(10-12-31)20-5-3-4-6-21(20)36-2/h3-6,15,18-19H,7-14,16-17H2,1-2H3
InChIKeyUCCMKCPWTLNTTI-UHFFFAOYSA-N
MW545.11 g/mol
LogP3.03
Rot. Bonds7

About 2-[4-chloro-6-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone

2-[4-chloro-6-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone (PubChem CID 3662961) has the molecular formula C26H33ClN6O3S and a molecular weight of 545.11 g/mol. Its IUPAC name is 2-[4-chloro-6-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-chloro-6-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
PubChem CID3662961
Molecular FormulaC26H33ClN6O3S
Molecular Weight545.11 g/mol
Exact Mass544.20
IUPAC Name2-[4-chloro-6-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1ccccc1N1CCN(C(=O)CSc2nc(Cl)cc(N3CCN(C(=O)C4CC4)C(C)C3)n2)CC1
InChIInChI=1S/C26H33ClN6O3S/c1-18-16-32(13-14-33(18)25(35)19-7-8-19)23-15-22(27)28-26(29-23)37-17-24(34)31-11-9-30(10-12-31)20-5-3-4-6-21(20)36-2/h3-6,15,18-19H,7-14,16-17H2,1-2H3
InChIKeyUCCMKCPWTLNTTI-UHFFFAOYSA-N
XLogP3.03
TPSA82.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.11
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[4-chloro-6-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone with MolForge

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Related Compounds

1-[4-[6-chloro-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-methylbutan-1-one
CID 3881826
2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone
CID 3950657
2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 4010240
1-[4-[6-chloro-2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-cyclopentylpropan-1-one
CID 4603662
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
N-butyl-4-[6-chloro-2-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazine-1-carboxamide
CID 42662853
2-[4-chloro-6-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 42762204
2-[4-chloro-6-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 3899367
2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-1-(4-benzylpiperazin-1-yl)ethanone
CID 3921786
4-[6-chloro-2-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide
CID 42761668
2-[4-chloro-6-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-ethoxyacetamide
CID 7416903
2-[4-[(3R)-4-acetyl-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanyl-1-piperidin-1-ylethanone
CID 1067636

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[4-chloro-6-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone (CID 3662961) is 2-[4-chloro-6-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[4-chloro-6-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[4-chloro-6-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone is COc1ccccc1N1CCN(C(=O)CSc2nc(Cl)cc(N3CCN(C(=O)C4CC4)C(C)C3)n2)CC1.
What is the InChIKey of 2-[4-chloro-6-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone?
The InChIKey is UCCMKCPWTLNTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN6O3S/c1-18-16-32(13-14-33(18)25(35)19-7-8-19)23-15-22(27)28-26(29-23)37-17-24(34)31-11-9-30(10-12-31)20-5-3-4-6-21(20)36-2/h3-6,15,18-19H,7-14,16-17H2,1-2H3.
What are the key properties of 2-[4-chloro-6-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone?
2-[4-chloro-6-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone has a molecular weight of 545.11 g/mol, XLogP of 3.03, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-6-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 3662961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).