[3-[[4-chloro-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone

C29H34ClN5OS — CID 42660398

IUPAC[3-[[4-chloro-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
SMILESCc1ccccc1N1CCN(C(=O)c2cccc(CSc3nc(Cl)cc(N4CCC(C)CC4)n3)c2)CC1
InChIInChI=1S/C29H34ClN5OS/c1-21-10-12-34(13-11-21)27-19-26(30)31-29(32-27)37-20-23-7-5-8-24(18-23)28(36)35-16-14-33(15-17-35)25-9-4-3-6-22(25)2/h3-9,18-19,21H,10-17,20H2,1-2H3
InChIKeyCRVQWDCPBKNFMY-UHFFFAOYSA-N
MW536.15 g/mol
LogP5.93
Rot. Bonds6

About [3-[[4-chloro-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone

[3-[[4-chloro-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone (PubChem CID 42660398) has the molecular formula C29H34ClN5OS and a molecular weight of 536.15 g/mol. Its IUPAC name is [3-[[4-chloro-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-[[4-chloro-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
PubChem CID42660398
Molecular FormulaC29H34ClN5OS
Molecular Weight536.15 g/mol
Exact Mass535.22
IUPAC Name[3-[[4-chloro-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
SMILESCc1ccccc1N1CCN(C(=O)c2cccc(CSc3nc(Cl)cc(N4CCC(C)CC4)n3)c2)CC1
InChIInChI=1S/C29H34ClN5OS/c1-21-10-12-34(13-11-21)27-19-26(30)31-29(32-27)37-20-23-7-5-8-24(18-23)28(36)35-16-14-33(15-17-35)25-9-4-3-6-22(25)2/h3-9,18-19,21H,10-17,20H2,1-2H3
InChIKeyCRVQWDCPBKNFMY-UHFFFAOYSA-N
XLogP5.93
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.15
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[[4-chloro-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 42754423
[3-[[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 4014119
[4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 4274011
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-(2-methylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 42766259
[3-[[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 3953836
[4-[[4-chloro-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone
CID 5023451
[4-[(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]-(4-methylpiperidin-1-yl)methanone
CID 4593645
[3-[(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]-(4-ethylpiperazin-1-yl)methanone
CID 4045647
[3-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 4664451
[4-[[4-chloro-6-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-(4-methylpiperidin-1-yl)methanone
CID 5240089
3-[[4-chloro-6-[4-(2-methylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbenzamide
CID 42766258

Frequently Asked Questions

What is the IUPAC name of [3-[[4-chloro-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone?
The IUPAC name of [3-[[4-chloro-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone (CID 42660398) is [3-[[4-chloro-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-[[4-chloro-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [3-[[4-chloro-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone is Cc1ccccc1N1CCN(C(=O)c2cccc(CSc3nc(Cl)cc(N4CCC(C)CC4)n3)c2)CC1.
What is the InChIKey of [3-[[4-chloro-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone?
The InChIKey is CRVQWDCPBKNFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN5OS/c1-21-10-12-34(13-11-21)27-19-26(30)31-29(32-27)37-20-23-7-5-8-24(18-23)28(36)35-16-14-33(15-17-35)25-9-4-3-6-22(25)2/h3-9,18-19,21H,10-17,20H2,1-2H3.
What are the key properties of [3-[[4-chloro-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone?
[3-[[4-chloro-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone has a molecular weight of 536.15 g/mol, XLogP of 5.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-chloro-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 42660398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).