3-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide

C27H32FN5OS — CID 42824905

IUPAC3-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide
SMILESCc1cc(N2CCN(c3ccccc3F)CC2)nc(SCc2cccc(C(=O)NCC(C)C)c2)n1
InChIInChI=1S/C27H32FN5OS/c1-19(2)17-29-26(34)22-8-6-7-21(16-22)18-35-27-30-20(3)15-25(31-27)33-13-11-32(12-14-33)24-10-5-4-9-23(24)28/h4-10,15-16,19H,11-14,17-18H2,1-3H3,(H,29,34)
InChIKeyIYIHXONOCSHRDX-UHFFFAOYSA-N
MW493.65 g/mol
LogP4.93
Rot. Bonds8

About 3-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide

3-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide (PubChem CID 42824905) has the molecular formula C27H32FN5OS and a molecular weight of 493.65 g/mol. Its IUPAC name is 3-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound Name3-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide
PubChem CID42824905
Molecular FormulaC27H32FN5OS
Molecular Weight493.65 g/mol
Exact Mass493.23
IUPAC Name3-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide
SMILESCc1cc(N2CCN(c3ccccc3F)CC2)nc(SCc2cccc(C(=O)NCC(C)C)c2)n1
InChIInChI=1S/C27H32FN5OS/c1-19(2)17-29-26(34)22-8-6-7-21(16-22)18-35-27-30-20(3)15-25(31-27)33-13-11-32(12-14-33)24-10-5-4-9-23(24)28/h4-10,15-16,19H,11-14,17-18H2,1-3H3,(H,29,34)
InChIKeyIYIHXONOCSHRDX-UHFFFAOYSA-N
XLogP4.93
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.65
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-propan-2-ylbenzamide
CID 5136889
3-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide
CID 83272808
3-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 46146396
3-[[4-[4-(2-chlorophenyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(cyclopropylmethyl)benzamide
CID 46146397
N-benzhydryl-3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide
CID 42765055
N-[2-(dimethylamino)ethyl]-3-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]benzamide
CID 42830864
3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 4559958
3-[[4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(1,2-diphenylethyl)benzamide
CID 42765056
2-[4-(2-fluorophenyl)piperazin-1-yl]-N-(2-methylpropyl)pyridine-4-carboxamide
CID 109165674
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-methylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 42766259
3-[[4-chloro-6-[4-(2-methylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 3990500

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide?
The IUPAC name of 3-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide (CID 42824905) is 3-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide.
What is the SMILES notation for 3-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide?
The canonical SMILES for 3-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide is Cc1cc(N2CCN(c3ccccc3F)CC2)nc(SCc2cccc(C(=O)NCC(C)C)c2)n1.
What is the InChIKey of 3-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide?
The InChIKey is IYIHXONOCSHRDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN5OS/c1-19(2)17-29-26(34)22-8-6-7-21(16-22)18-35-27-30-20(3)15-25(31-27)33-13-11-32(12-14-33)24-10-5-4-9-23(24)28/h4-10,15-16,19H,11-14,17-18H2,1-3H3,(H,29,34).
What are the key properties of 3-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide?
3-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide has a molecular weight of 493.65 g/mol, XLogP of 4.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-(2-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 42824905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).