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

C29H34ClN5OS — CID 42754423

IUPAC[4-[[4-chloro-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
SMILESCc1ccccc1N1CCN(C(=O)c2ccc(CSc3nc(Cl)cc(N4CCC(C)CC4)n3)cc2)CC1
InChIInChI=1S/C29H34ClN5OS/c1-21-11-13-34(14-12-21)27-19-26(30)31-29(32-27)37-20-23-7-9-24(10-8-23)28(36)35-17-15-33(16-18-35)25-6-4-3-5-22(25)2/h3-10,19,21H,11-18,20H2,1-2H3
InChIKeyIXIOPXMUFQVTAO-UHFFFAOYSA-N
MW536.15 g/mol
LogP5.93
Rot. Bonds6

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

[4-[[4-chloro-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone (PubChem CID 42754423) has the molecular formula C29H34ClN5OS and a molecular weight of 536.15 g/mol. Its IUPAC name is [4-[[4-chloro-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[[4-chloro-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
PubChem CID42754423
Molecular FormulaC29H34ClN5OS
Molecular Weight536.15 g/mol
Exact Mass535.22
IUPAC Name[4-[[4-chloro-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
SMILESCc1ccccc1N1CCN(C(=O)c2ccc(CSc3nc(Cl)cc(N4CCC(C)CC4)n3)cc2)CC1
InChIInChI=1S/C29H34ClN5OS/c1-21-11-13-34(14-12-21)27-19-26(30)31-29(32-27)37-20-23-7-9-24(10-8-23)28(36)35-17-15-33(16-18-35)25-6-4-3-5-22(25)2/h3-10,19,21H,11-18,20H2,1-2H3
InChIKeyIXIOPXMUFQVTAO-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

[3-[[4-chloro-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 42660398
[4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 4274011
[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
[4-[[4-chloro-6-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-(4-methylpiperidin-1-yl)methanone
CID 5240089
[4-[[4-chloro-6-[4-(2-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone
CID 1055678
[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-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 5131755
[4-[(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
CID 4297638
[4-[[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 3550608
ethyl 4-[4-[(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanylmethyl]benzoyl]piperazine-1-carboxylate
CID 5135578
[4-[[4-chloro-6-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 5131616

Frequently Asked Questions

What is the IUPAC name of [4-[[4-chloro-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone?
The IUPAC name of [4-[[4-chloro-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone (CID 42754423) is [4-[[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 [4-[[4-chloro-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-[[4-chloro-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone is Cc1ccccc1N1CCN(C(=O)c2ccc(CSc3nc(Cl)cc(N4CCC(C)CC4)n3)cc2)CC1.
What is the InChIKey of [4-[[4-chloro-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone?
The InChIKey is IXIOPXMUFQVTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN5OS/c1-21-11-13-34(14-12-21)27-19-26(30)31-29(32-27)37-20-23-7-9-24(10-8-23)28(36)35-17-15-33(16-18-35)25-6-4-3-5-22(25)2/h3-10,19,21H,11-18,20H2,1-2H3.
What are the key properties of [4-[[4-chloro-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone?
[4-[[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 [4-[[4-chloro-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 42754423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).