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

C28H31Cl2N5OS — CID 5240089

IUPAC[4-[[4-chloro-6-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2ccc(CSc3nc(Cl)cc(N4CCN(c5ccc(Cl)cc5)CC4)n3)cc2)CC1
InChIInChI=1S/C28H31Cl2N5OS/c1-20-10-12-35(13-11-20)27(36)22-4-2-21(3-5-22)19-37-28-31-25(30)18-26(32-28)34-16-14-33(15-17-34)24-8-6-23(29)7-9-24/h2-9,18,20H,10-17,19H2,1H3
InChIKeyGCSPWVIAWXCENR-UHFFFAOYSA-N
MW556.56 g/mol
LogP6.27
Rot. Bonds6

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

[4-[[4-chloro-6-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-(4-methylpiperidin-1-yl)methanone (PubChem CID 5240089) has the molecular formula C28H31Cl2N5OS and a molecular weight of 556.56 g/mol. Its IUPAC name is [4-[[4-chloro-6-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[[4-chloro-6-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-(4-methylpiperidin-1-yl)methanone
PubChem CID5240089
Molecular FormulaC28H31Cl2N5OS
Molecular Weight556.56 g/mol
Exact Mass555.16
IUPAC Name[4-[[4-chloro-6-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2ccc(CSc3nc(Cl)cc(N4CCN(c5ccc(Cl)cc5)CC4)n3)cc2)CC1
InChIInChI=1S/C28H31Cl2N5OS/c1-20-10-12-35(13-11-20)27(36)22-4-2-21(3-5-22)19-37-28-31-25(30)18-26(32-28)34-16-14-33(15-17-34)24-8-6-23(29)7-9-24/h2-9,18,20H,10-17,19H2,1H3
InChIKeyGCSPWVIAWXCENR-UHFFFAOYSA-N
XLogP6.27
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.56
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[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-ethylpiperazin-1-yl)methanone
CID 42765119
[4-[[4-chloro-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-morpholin-4-ylmethanone
CID 5023451
[4-[[4-chloro-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 42754423
[4-[[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 4560678
[4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 3921601
ethyl 1-[4-[[4-chloro-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoyl]piperidine-4-carboxylate
CID 3452767
[4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 42758751
[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-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 42660398
[4-[[4-(4-benzylpiperidin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 4019967
[4-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 5131755

Frequently Asked Questions

What is the IUPAC name of [4-[[4-chloro-6-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of [4-[[4-chloro-6-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-(4-methylpiperidin-1-yl)methanone (CID 5240089) is [4-[[4-chloro-6-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [4-[[4-chloro-6-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for [4-[[4-chloro-6-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-(4-methylpiperidin-1-yl)methanone is CC1CCN(C(=O)c2ccc(CSc3nc(Cl)cc(N4CCN(c5ccc(Cl)cc5)CC4)n3)cc2)CC1.
What is the InChIKey of [4-[[4-chloro-6-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-(4-methylpiperidin-1-yl)methanone?
The InChIKey is GCSPWVIAWXCENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Cl2N5OS/c1-20-10-12-35(13-11-20)27(36)22-4-2-21(3-5-22)19-37-28-31-25(30)18-26(32-28)34-16-14-33(15-17-34)24-8-6-23(29)7-9-24/h2-9,18,20H,10-17,19H2,1H3.
What are the key properties of [4-[[4-chloro-6-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-(4-methylpiperidin-1-yl)methanone?
[4-[[4-chloro-6-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-(4-methylpiperidin-1-yl)methanone has a molecular weight of 556.56 g/mol, XLogP of 6.27, 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-(4-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 5240089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).