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

C25H30N6OS — CID 46146385

IUPAC3-[[4-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide
SMILESCCN1CCN(c2cc(C)nc(SCc3cccc(C(=O)NCc4ccccn4)c3)n2)CC1
InChIInChI=1S/C25H30N6OS/c1-3-30-11-13-31(14-12-30)23-15-19(2)28-25(29-23)33-18-20-7-6-8-21(16-20)24(32)27-17-22-9-4-5-10-26-22/h4-10,15-16H,3,11-14,17-18H2,1-2H3,(H,27,32)
InChIKeyLAZITFYPSOYEKW-UHFFFAOYSA-N
MW462.62 g/mol
LogP3.54
Rot. Bonds8

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

3-[[4-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 46146385) has the molecular formula C25H30N6OS and a molecular weight of 462.62 g/mol. Its IUPAC name is 3-[[4-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3-[[4-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide
PubChem CID46146385
Molecular FormulaC25H30N6OS
Molecular Weight462.62 g/mol
Exact Mass462.22
IUPAC Name3-[[4-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide
SMILESCCN1CCN(c2cc(C)nc(SCc3cccc(C(=O)NCc4ccccn4)c3)n2)CC1
InChIInChI=1S/C25H30N6OS/c1-3-30-11-13-31(14-12-30)23-15-19(2)28-25(29-23)33-18-20-7-6-8-21(16-20)24(32)27-17-22-9-4-5-10-26-22/h4-10,15-16H,3,11-14,17-18H2,1-2H3,(H,27,32)
InChIKeyLAZITFYPSOYEKW-UHFFFAOYSA-N
XLogP3.54
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.62
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide?
The IUPAC name of 3-[[4-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide (CID 46146385) is 3-[[4-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide.
What is the SMILES notation for 3-[[4-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide?
The canonical SMILES for 3-[[4-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide is CCN1CCN(c2cc(C)nc(SCc3cccc(C(=O)NCc4ccccn4)c3)n2)CC1.
What is the InChIKey of 3-[[4-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide?
The InChIKey is LAZITFYPSOYEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6OS/c1-3-30-11-13-31(14-12-30)23-15-19(2)28-25(29-23)33-18-20-7-6-8-21(16-20)24(32)27-17-22-9-4-5-10-26-22/h4-10,15-16H,3,11-14,17-18H2,1-2H3,(H,27,32).
What are the key properties of 3-[[4-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide?
3-[[4-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 462.62 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 46146385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).