3-[[4-chloro-6-[4-(2-methylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbenzamide

C34H38ClN5O3S — CID 42766258

IUPAC3-[[4-chloro-6-[4-(2-methylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbenzamide
SMILESCOc1ccc(CCN(C)C(=O)c2cccc(CSc3nc(Cl)cc(N4CCN(c5ccccc5C)CC4)n3)c2)cc1OC
InChIInChI=1S/C34H38ClN5O3S/c1-24-8-5-6-11-28(24)39-16-18-40(19-17-39)32-22-31(35)36-34(37-32)44-23-26-9-7-10-27(20-26)33(41)38(2)15-14-25-12-13-29(42-3)30(21-25)43-4/h5-13,20-22H,14-19,23H2,1-4H3
InChIKeyOFKZILHNGNPVKS-UHFFFAOYSA-N
MW632.23 g/mol
LogP6.39
Rot. Bonds11

About 3-[[4-chloro-6-[4-(2-methylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbenzamide

3-[[4-chloro-6-[4-(2-methylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbenzamide (PubChem CID 42766258) has the molecular formula C34H38ClN5O3S and a molecular weight of 632.23 g/mol. Its IUPAC name is 3-[[4-chloro-6-[4-(2-methylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[4-chloro-6-[4-(2-methylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbenzamide
PubChem CID42766258
Molecular FormulaC34H38ClN5O3S
Molecular Weight632.23 g/mol
Exact Mass631.24
IUPAC Name3-[[4-chloro-6-[4-(2-methylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbenzamide
SMILESCOc1ccc(CCN(C)C(=O)c2cccc(CSc3nc(Cl)cc(N4CCN(c5ccccc5C)CC4)n3)c2)cc1OC
InChIInChI=1S/C34H38ClN5O3S/c1-24-8-5-6-11-28(24)39-16-18-40(19-17-39)32-22-31(35)36-34(37-32)44-23-26-9-7-10-27(20-26)33(41)38(2)15-14-25-12-13-29(42-3)30(21-25)43-4/h5-13,20-22H,14-19,23H2,1-4H3
InChIKeyOFKZILHNGNPVKS-UHFFFAOYSA-N
XLogP6.39
TPSA71.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.23
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbenzamide
CID 3633113
3-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbenzamide
CID 3950200
3-[[4-chloro-6-[4-(2-methylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 3990500
[3-[[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 4014119
3-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 4519655
3-[[4-chloro-6-[4-(2-methylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 42766259
[3-[[4-chloro-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 42660398
3-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]-N-(2-phenylethyl)benzamide
CID 3931248
1-[4-[3-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone
CID 3916699
4-[[4-chloro-6-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 4613050
[4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 4274011
[4-[[4-chloro-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
CID 4258626

Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-6-[4-(2-methylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbenzamide?
The IUPAC name of 3-[[4-chloro-6-[4-(2-methylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbenzamide (CID 42766258) is 3-[[4-chloro-6-[4-(2-methylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbenzamide.
What is the SMILES notation for 3-[[4-chloro-6-[4-(2-methylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbenzamide?
The canonical SMILES for 3-[[4-chloro-6-[4-(2-methylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbenzamide is COc1ccc(CCN(C)C(=O)c2cccc(CSc3nc(Cl)cc(N4CCN(c5ccccc5C)CC4)n3)c2)cc1OC.
What is the InChIKey of 3-[[4-chloro-6-[4-(2-methylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbenzamide?
The InChIKey is OFKZILHNGNPVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38ClN5O3S/c1-24-8-5-6-11-28(24)39-16-18-40(19-17-39)32-22-31(35)36-34(37-32)44-23-26-9-7-10-27(20-26)33(41)38(2)15-14-25-12-13-29(42-3)30(21-25)43-4/h5-13,20-22H,14-19,23H2,1-4H3.
What are the key properties of 3-[[4-chloro-6-[4-(2-methylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbenzamide?
3-[[4-chloro-6-[4-(2-methylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbenzamide has a molecular weight of 632.23 g/mol, XLogP of 6.39, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-chloro-6-[4-(2-methylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbenzamide is sourced from PubChem (CID 42766258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).