3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-propan-2-ylbenzamide

C25H27ClFN5OS — CID 5136889

IUPAC3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1cccc(CSc2nc(Cl)cc(N3CCN(c4ccccc4F)CC3)n2)c1
InChIInChI=1S/C25H27ClFN5OS/c1-17(2)28-24(33)19-7-5-6-18(14-19)16-34-25-29-22(26)15-23(30-25)32-12-10-31(11-13-32)21-9-4-3-8-20(21)27/h3-9,14-15,17H,10-13,16H2,1-2H3,(H,28,33)
InChIKeyQURDJUIYQUOOBV-UHFFFAOYSA-N
MW500.04 g/mol
LogP5.03
Rot. Bonds7

About 3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-propan-2-ylbenzamide

3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-propan-2-ylbenzamide (PubChem CID 5136889) has the molecular formula C25H27ClFN5OS and a molecular weight of 500.04 g/mol. Its IUPAC name is 3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-propan-2-ylbenzamide
PubChem CID5136889
Molecular FormulaC25H27ClFN5OS
Molecular Weight500.04 g/mol
Exact Mass499.16
IUPAC Name3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1cccc(CSc2nc(Cl)cc(N3CCN(c4ccccc4F)CC3)n2)c1
InChIInChI=1S/C25H27ClFN5OS/c1-17(2)28-24(33)19-7-5-6-18(14-19)16-34-25-29-22(26)15-23(30-25)32-12-10-31(11-13-32)21-9-4-3-8-20(21)27/h3-9,14-15,17H,10-13,16H2,1-2H3,(H,28,33)
InChIKeyQURDJUIYQUOOBV-UHFFFAOYSA-N
XLogP5.03
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.04
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzhydryl-3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide
CID 42765055
3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(1,2-diphenylethyl)benzamide
CID 42765056
3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
CID 3880542
3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 4559958
3-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide
CID 42824905
4-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-ethoxybenzamide
CID 4039308
3-[[4-chloro-6-[4-(2-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(4-fluorophenyl)benzamide
CID 5216562
3-[[4-chloro-6-[4-(2-methylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 42766259
N-butan-2-yl-3-[[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide
CID 3565030
4-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-hexylbenzamide
CID 3933447
3-[[4-chloro-6-[4-(2-methylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 3990500
2-[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide
CID 4005524

Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-propan-2-ylbenzamide?
The IUPAC name of 3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-propan-2-ylbenzamide (CID 5136889) is 3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-propan-2-ylbenzamide?
The canonical SMILES for 3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-propan-2-ylbenzamide is CC(C)NC(=O)c1cccc(CSc2nc(Cl)cc(N3CCN(c4ccccc4F)CC3)n2)c1.
What is the InChIKey of 3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-propan-2-ylbenzamide?
The InChIKey is QURDJUIYQUOOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFN5OS/c1-17(2)28-24(33)19-7-5-6-18(14-19)16-34-25-29-22(26)15-23(30-25)32-12-10-31(11-13-32)21-9-4-3-8-20(21)27/h3-9,14-15,17H,10-13,16H2,1-2H3,(H,28,33).
What are the key properties of 3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-propan-2-ylbenzamide?
3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-propan-2-ylbenzamide has a molecular weight of 500.04 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 5136889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).