3-[[4,5-dimethyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)benzamide

C25H28FN5OS — CID 42831033

IUPAC3-[[4,5-dimethyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)benzamide
SMILESCc1nc(SCc2cccc(C(=O)Nc3ccc(F)cc3)c2)nc(N2CCN(C)CC2)c1C
InChIInChI=1S/C25H28FN5OS/c1-17-18(2)27-25(29-23(17)31-13-11-30(3)12-14-31)33-16-19-5-4-6-20(15-19)24(32)28-22-9-7-21(26)8-10-22/h4-10,15H,11-14,16H2,1-3H3,(H,28,32)
InChIKeyQNQZHVIOYLFSPS-UHFFFAOYSA-N
MW465.60 g/mol
LogP4.53
Rot. Bonds6

About 3-[[4,5-dimethyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)benzamide

3-[[4,5-dimethyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)benzamide (PubChem CID 42831033) has the molecular formula C25H28FN5OS and a molecular weight of 465.60 g/mol. Its IUPAC name is 3-[[4,5-dimethyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)benzamide.

Molecular Properties

Compound Name3-[[4,5-dimethyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)benzamide
PubChem CID42831033
Molecular FormulaC25H28FN5OS
Molecular Weight465.60 g/mol
Exact Mass465.20
IUPAC Name3-[[4,5-dimethyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)benzamide
SMILESCc1nc(SCc2cccc(C(=O)Nc3ccc(F)cc3)c2)nc(N2CCN(C)CC2)c1C
InChIInChI=1S/C25H28FN5OS/c1-17-18(2)27-25(29-23(17)31-13-11-30(3)12-14-31)33-16-19-5-4-6-20(15-19)24(32)28-22-9-7-21(26)8-10-22/h4-10,15H,11-14,16H2,1-3H3,(H,28,32)
InChIKeyQNQZHVIOYLFSPS-UHFFFAOYSA-N
XLogP4.53
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[3-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone
CID 46147006
3-[[4-chloro-6-[4-(2-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)benzamide
CID 5216562
3-[[4-(4-benzylpiperazin-1-yl)-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide
CID 46146823
3-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)benzamide
CID 3640235
3-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 952383
N-(1,3-benzodioxol-5-ylmethyl)-3-[(4,5-dimethyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]benzamide
CID 83285919
3-[[4,5-dimethyl-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide
CID 42831433
4-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]-N-(1-phenylethyl)benzamide
CID 42831441
N-(4-fluorophenyl)-3-propylbenzamide
CID 67124945
N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-(methylsulfinylmethyl)benzamide
CID 18153700
N-benzyl-4-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]-N-methylbenzamide
CID 46147046
N-(4-fluorophenyl)-3-[[6-(4-methoxyphenyl)pyridazin-3-yl]sulfanylmethyl]benzamide
CID 42763751

Frequently Asked Questions

What is the IUPAC name of 3-[[4,5-dimethyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)benzamide?
The IUPAC name of 3-[[4,5-dimethyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)benzamide (CID 42831033) is 3-[[4,5-dimethyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)benzamide.
What is the SMILES notation for 3-[[4,5-dimethyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)benzamide?
The canonical SMILES for 3-[[4,5-dimethyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)benzamide is Cc1nc(SCc2cccc(C(=O)Nc3ccc(F)cc3)c2)nc(N2CCN(C)CC2)c1C.
What is the InChIKey of 3-[[4,5-dimethyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)benzamide?
The InChIKey is QNQZHVIOYLFSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5OS/c1-17-18(2)27-25(29-23(17)31-13-11-30(3)12-14-31)33-16-19-5-4-6-20(15-19)24(32)28-22-9-7-21(26)8-10-22/h4-10,15H,11-14,16H2,1-3H3,(H,28,32).
What are the key properties of 3-[[4,5-dimethyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)benzamide?
3-[[4,5-dimethyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)benzamide has a molecular weight of 465.60 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4,5-dimethyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)benzamide is sourced from PubChem (CID 42831033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).