[5-[[4-[cyclohexyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]-(4-methylpiperazin-1-yl)methanone

C23H30F3N5O2S — CID 42824975

IUPAC[5-[[4-[cyclohexyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc(CSc3nc(N(C)C4CCCCC4)cc(C(F)(F)F)n3)o2)CC1
InChIInChI=1S/C23H30F3N5O2S/c1-29-10-12-31(13-11-29)21(32)18-9-8-17(33-18)15-34-22-27-19(23(24,25)26)14-20(28-22)30(2)16-6-4-3-5-7-16/h8-9,14,16H,3-7,10-13,15H2,1-2H3
InChIKeyWLZXSFOGPXWPHN-UHFFFAOYSA-N
MW497.59 g/mol
LogP4.54
Rot. Bonds6

About [5-[[4-[cyclohexyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]-(4-methylpiperazin-1-yl)methanone

[5-[[4-[cyclohexyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 42824975) has the molecular formula C23H30F3N5O2S and a molecular weight of 497.59 g/mol. Its IUPAC name is [5-[[4-[cyclohexyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[5-[[4-[cyclohexyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID42824975
Molecular FormulaC23H30F3N5O2S
Molecular Weight497.59 g/mol
Exact Mass497.21
IUPAC Name[5-[[4-[cyclohexyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc(CSc3nc(N(C)C4CCCCC4)cc(C(F)(F)F)n3)o2)CC1
InChIInChI=1S/C23H30F3N5O2S/c1-29-10-12-31(13-11-29)21(32)18-9-8-17(33-18)15-34-22-27-19(23(24,25)26)14-20(28-22)30(2)16-6-4-3-5-7-16/h8-9,14,16H,3-7,10-13,15H2,1-2H3
InChIKeyWLZXSFOGPXWPHN-UHFFFAOYSA-N
XLogP4.54
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[[4-[cyclohexyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]furan-2-carboxamide
CID 42824972
1-[4-[5-[[4-(diethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-carbonyl]piperazin-1-yl]ethanone
CID 42824944
5-[[4-[cyclohexyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)furan-2-carboxamide
CID 42824968
[5-[[4-(2-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]-pyrrolidin-1-ylmethanone
CID 42680021
[5-[[4-[(2R)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]-pyrrolidin-1-ylmethanone
CID 93148046
5-[[4-[cyclohexyl(methyl)amino]-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]-N-cyclopropylfuran-2-carboxamide
CID 42827524
[4-[[4-(methoxymethyl)-6-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-2-yl]sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 42829478
5-[[4-(diethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-morpholin-4-ylethyl)furan-2-carboxamide
CID 42824942
[3-[[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 42766251
5-[[4-(2-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)furan-2-carboxamide
CID 42824945
2-[4-chloro-6-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-2-yl]sulfanyl-1-piperidin-1-ylethanone
CID 3880119
[5-[[4-(4-methylpiperazin-1-yl)-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]furan-2-yl]-morpholin-4-ylmethanone
CID 42827516

Frequently Asked Questions

What is the IUPAC name of [5-[[4-[cyclohexyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [5-[[4-[cyclohexyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]-(4-methylpiperazin-1-yl)methanone (CID 42824975) is [5-[[4-[cyclohexyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [5-[[4-[cyclohexyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [5-[[4-[cyclohexyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2ccc(CSc3nc(N(C)C4CCCCC4)cc(C(F)(F)F)n3)o2)CC1.
What is the InChIKey of [5-[[4-[cyclohexyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is WLZXSFOGPXWPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F3N5O2S/c1-29-10-12-31(13-11-29)21(32)18-9-8-17(33-18)15-34-22-27-19(23(24,25)26)14-20(28-22)30(2)16-6-4-3-5-7-16/h8-9,14,16H,3-7,10-13,15H2,1-2H3.
What are the key properties of [5-[[4-[cyclohexyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]-(4-methylpiperazin-1-yl)methanone?
[5-[[4-[cyclohexyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 497.59 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-[cyclohexyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 42824975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).