1-[4-[6-chloro-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazin-1-yl]hexan-1-one

C28H39ClN6O3S — CID 42761556

IUPAC1-[4-[6-chloro-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazin-1-yl]hexan-1-one
SMILESCCCCCC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)N3CCN(c4ccc(OC)cc4)CC3)n2)CC1C
InChIInChI=1S/C28H39ClN6O3S/c1-4-5-6-7-26(36)35-17-16-34(19-21(35)2)25-18-24(29)30-28(31-25)39-20-27(37)33-14-12-32(13-15-33)22-8-10-23(38-3)11-9-22/h8-11,18,21H,4-7,12-17,19-20H2,1-3H3
InChIKeyFBXUZWLIQHLVIM-UHFFFAOYSA-N
MW575.18 g/mol
LogP4.20
Rot. Bonds10

About 1-[4-[6-chloro-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazin-1-yl]hexan-1-one

1-[4-[6-chloro-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazin-1-yl]hexan-1-one (PubChem CID 42761556) has the molecular formula C28H39ClN6O3S and a molecular weight of 575.18 g/mol. Its IUPAC name is 1-[4-[6-chloro-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazin-1-yl]hexan-1-one.

Molecular Properties

Compound Name1-[4-[6-chloro-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazin-1-yl]hexan-1-one
PubChem CID42761556
Molecular FormulaC28H39ClN6O3S
Molecular Weight575.18 g/mol
Exact Mass574.25
IUPAC Name1-[4-[6-chloro-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazin-1-yl]hexan-1-one
SMILESCCCCCC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)N3CCN(c4ccc(OC)cc4)CC3)n2)CC1C
InChIInChI=1S/C28H39ClN6O3S/c1-4-5-6-7-26(36)35-17-16-34(19-21(35)2)25-18-24(29)30-28(31-25)39-20-27(37)33-14-12-32(13-15-33)22-8-10-23(38-3)11-9-22/h8-11,18,21H,4-7,12-17,19-20H2,1-3H3
InChIKeyFBXUZWLIQHLVIM-UHFFFAOYSA-N
XLogP4.20
TPSA82.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.18
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[4-[6-chloro-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazin-1-yl]hexan-1-one with MolForge

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Related Compounds

1-[(2S)-4-[6-chloro-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazin-1-yl]pentan-1-one
CID 98392733
4-[6-chloro-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide
CID 42761603
2-(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 42753835
2-[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone
CID 5224411
2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 4987839
ethyl 1-[2-[4-chloro-6-(3-methyl-4-pentanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetyl]piperidine-4-carboxylate
CID 4641142
2-[4-chloro-6-(3-methyl-4-octanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-cyclopropylacetamide
CID 3963992
2-[4-chloro-6-[4-(4-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 4596360
N-butan-2-yl-2-[4-chloro-6-(3-methyl-4-octanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetamide
CID 4591057
2-[4-chloro-6-(3-methyl-4-octanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 3998285
2-[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-hexylacetamide
CID 4214880
2-[4-(4-butanoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-pentylacetamide
CID 4270270

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazin-1-yl]hexan-1-one?
The IUPAC name of 1-[4-[6-chloro-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazin-1-yl]hexan-1-one (CID 42761556) is 1-[4-[6-chloro-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazin-1-yl]hexan-1-one.
What is the SMILES notation for 1-[4-[6-chloro-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazin-1-yl]hexan-1-one?
The canonical SMILES for 1-[4-[6-chloro-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazin-1-yl]hexan-1-one is CCCCCC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)N3CCN(c4ccc(OC)cc4)CC3)n2)CC1C.
What is the InChIKey of 1-[4-[6-chloro-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazin-1-yl]hexan-1-one?
The InChIKey is FBXUZWLIQHLVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39ClN6O3S/c1-4-5-6-7-26(36)35-17-16-34(19-21(35)2)25-18-24(29)30-28(31-25)39-20-27(37)33-14-12-32(13-15-33)22-8-10-23(38-3)11-9-22/h8-11,18,21H,4-7,12-17,19-20H2,1-3H3.
What are the key properties of 1-[4-[6-chloro-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazin-1-yl]hexan-1-one?
1-[4-[6-chloro-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazin-1-yl]hexan-1-one has a molecular weight of 575.18 g/mol, XLogP of 4.20, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-chloro-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazin-1-yl]hexan-1-one is sourced from PubChem (CID 42761556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).