3-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide

C29H29ClN6OS — CID 42765075

IUPAC3-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide
SMILESO=C(NCc1ccccn1)c1cccc(CSc2nc(Cl)cc(N3CCN(Cc4ccccc4)CC3)n2)c1
InChIInChI=1S/C29H29ClN6OS/c30-26-18-27(36-15-13-35(14-16-36)20-22-7-2-1-3-8-22)34-29(33-26)38-21-23-9-6-10-24(17-23)28(37)32-19-25-11-4-5-12-31-25/h1-12,17-18H,13-16,19-21H2,(H,32,37)
InChIKeyVVJUWQXRUVBQSO-UHFFFAOYSA-N
MW545.11 g/mol
LogP5.07
Rot. Bonds9

About 3-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide

3-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 42765075) has the molecular formula C29H29ClN6OS and a molecular weight of 545.11 g/mol. Its IUPAC name is 3-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide
PubChem CID42765075
Molecular FormulaC29H29ClN6OS
Molecular Weight545.11 g/mol
Exact Mass544.18
IUPAC Name3-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide
SMILESO=C(NCc1ccccn1)c1cccc(CSc2nc(Cl)cc(N3CCN(Cc4ccccc4)CC3)n2)c1
InChIInChI=1S/C29H29ClN6OS/c30-26-18-27(36-15-13-35(14-16-36)20-22-7-2-1-3-8-22)34-29(33-26)38-21-23-9-6-10-24(17-23)28(37)32-19-25-11-4-5-12-31-25/h1-12,17-18H,13-16,19-21H2,(H,32,37)
InChIKeyVVJUWQXRUVBQSO-UHFFFAOYSA-N
XLogP5.07
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.11
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-phenylethyl)benzamide
CID 3623060
3-[[4-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide
CID 46146385
3-[[4-(methoxymethyl)-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide
CID 46146684
3-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide
CID 42830887
3-[[4-(4-benzylpiperazin-1-yl)-6-ethylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)benzamide
CID 42824600
4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(2-phenylethyl)benzamide
CID 42766290
4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-propylbenzamide
CID 3901694
4-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-butylbenzamide
CID 42766288
N-benzyl-4-[[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzamide
CID 42754398
2-[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)acetamide
CID 3960786
[3-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]phenyl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 4664451
3-[[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide
CID 5033147

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide?
The IUPAC name of 3-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide (CID 42765075) is 3-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide.
What is the SMILES notation for 3-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide?
The canonical SMILES for 3-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide is O=C(NCc1ccccn1)c1cccc(CSc2nc(Cl)cc(N3CCN(Cc4ccccc4)CC3)n2)c1.
What is the InChIKey of 3-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide?
The InChIKey is VVJUWQXRUVBQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN6OS/c30-26-18-27(36-15-13-35(14-16-36)20-22-7-2-1-3-8-22)34-29(33-26)38-21-23-9-6-10-24(17-23)28(37)32-19-25-11-4-5-12-31-25/h1-12,17-18H,13-16,19-21H2,(H,32,37).
What are the key properties of 3-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide?
3-[[4-(4-benzylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 545.11 g/mol, XLogP of 5.07, 9 rotatable bonds, 1 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]-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 42765075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).