[3-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-(2,6-dimethylmorpholin-4-yl)methanone

C29H34ClN5O2S — CID 4664451

IUPAC[3-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-(2,6-dimethylmorpholin-4-yl)methanone
SMILESCC1CN(C(=O)c2cccc(CSc3nc(Cl)cc(N4CCN(Cc5ccccc5)CC4)n3)c2)CC(C)O1
InChIInChI=1S/C29H34ClN5O2S/c1-21-17-35(18-22(2)37-21)28(36)25-10-6-9-24(15-25)20-38-29-31-26(30)16-27(32-29)34-13-11-33(12-14-34)19-23-7-4-3-5-8-23/h3-10,15-16,21-22H,11-14,17-20H2,1-2H3
InChIKeyXPYHJNNOMZRCCM-UHFFFAOYSA-N
MW552.14 g/mol
LogP4.99
Rot. Bonds7

About [3-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-(2,6-dimethylmorpholin-4-yl)methanone

[3-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-(2,6-dimethylmorpholin-4-yl)methanone (PubChem CID 4664451) has the molecular formula C29H34ClN5O2S and a molecular weight of 552.14 g/mol. Its IUPAC name is [3-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-(2,6-dimethylmorpholin-4-yl)methanone.

Molecular Properties

Compound Name[3-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-(2,6-dimethylmorpholin-4-yl)methanone
PubChem CID4664451
Molecular FormulaC29H34ClN5O2S
Molecular Weight552.14 g/mol
Exact Mass551.21
IUPAC Name[3-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-(2,6-dimethylmorpholin-4-yl)methanone
SMILESCC1CN(C(=O)c2cccc(CSc3nc(Cl)cc(N4CCN(Cc5ccccc5)CC4)n3)c2)CC(C)O1
InChIInChI=1S/C29H34ClN5O2S/c1-21-17-35(18-22(2)37-21)28(36)25-10-6-9-24(15-25)20-38-29-31-26(30)16-27(32-29)34-13-11-33(12-14-34)19-23-7-4-3-5-8-23/h3-10,15-16,21-22H,11-14,17-20H2,1-2H3
InChIKeyXPYHJNNOMZRCCM-UHFFFAOYSA-N
XLogP4.99
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.14
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 5131755
3-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-phenylethyl)benzamide
CID 3623060
[3-[(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]-(4-ethylpiperazin-1-yl)methanone
CID 4045647
[3-[[4-chloro-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 42660398
3-[[4-(4-benzylpiperazin-1-yl)-6-tert-butylpyrimidin-2-yl]sulfanylmethyl]benzoic acid
CID 46142807
[3-[[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 3953836
3-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide
CID 42765075
4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-propylbenzamide
CID 3901694
2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-1-(4-benzylpiperazin-1-yl)ethanone
CID 3921786
4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-butylbenzamide
CID 42766288
[4-[[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 42754477
N-(1-benzylpiperidin-4-yl)-2-[4-chloro-6-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
CID 3878917

Frequently Asked Questions

What is the IUPAC name of [3-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-(2,6-dimethylmorpholin-4-yl)methanone?
The IUPAC name of [3-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-(2,6-dimethylmorpholin-4-yl)methanone (CID 4664451) is [3-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-(2,6-dimethylmorpholin-4-yl)methanone.
What is the SMILES notation for [3-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-(2,6-dimethylmorpholin-4-yl)methanone?
The canonical SMILES for [3-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-(2,6-dimethylmorpholin-4-yl)methanone is CC1CN(C(=O)c2cccc(CSc3nc(Cl)cc(N4CCN(Cc5ccccc5)CC4)n3)c2)CC(C)O1.
What is the InChIKey of [3-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-(2,6-dimethylmorpholin-4-yl)methanone?
The InChIKey is XPYHJNNOMZRCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN5O2S/c1-21-17-35(18-22(2)37-21)28(36)25-10-6-9-24(15-25)20-38-29-31-26(30)16-27(32-29)34-13-11-33(12-14-34)19-23-7-4-3-5-8-23/h3-10,15-16,21-22H,11-14,17-20H2,1-2H3.
What are the key properties of [3-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-(2,6-dimethylmorpholin-4-yl)methanone?
[3-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-(2,6-dimethylmorpholin-4-yl)methanone has a molecular weight of 552.14 g/mol, XLogP of 4.99, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-(2,6-dimethylmorpholin-4-yl)methanone is sourced from PubChem (CID 4664451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).