5-[[4-[cyclohexyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]furan-2-carboxamide

C22H30F3N5O2S — CID 42824972

IUPAC5-[[4-[cyclohexyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]furan-2-carboxamide
SMILESCN(C)CCNC(=O)c1ccc(CSc2nc(N(C)C3CCCCC3)cc(C(F)(F)F)n2)o1
InChIInChI=1S/C22H30F3N5O2S/c1-29(2)12-11-26-20(31)17-10-9-16(32-17)14-33-21-27-18(22(23,24)25)13-19(28-21)30(3)15-7-5-4-6-8-15/h9-10,13,15H,4-8,11-12,14H2,1-3H3,(H,26,31)
InChIKeyHGPBPTNYDANIJS-UHFFFAOYSA-N
MW485.58 g/mol
LogP4.44
Rot. Bonds9

About 5-[[4-[cyclohexyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]furan-2-carboxamide

5-[[4-[cyclohexyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]furan-2-carboxamide (PubChem CID 42824972) has the molecular formula C22H30F3N5O2S and a molecular weight of 485.58 g/mol. Its IUPAC name is 5-[[4-[cyclohexyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-[[4-[cyclohexyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]furan-2-carboxamide
PubChem CID42824972
Molecular FormulaC22H30F3N5O2S
Molecular Weight485.58 g/mol
Exact Mass485.21
IUPAC Name5-[[4-[cyclohexyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]furan-2-carboxamide
SMILESCN(C)CCNC(=O)c1ccc(CSc2nc(N(C)C3CCCCC3)cc(C(F)(F)F)n2)o1
InChIInChI=1S/C22H30F3N5O2S/c1-29(2)12-11-26-20(31)17-10-9-16(32-17)14-33-21-27-18(22(23,24)25)13-19(28-21)30(3)15-7-5-4-6-8-15/h9-10,13,15H,4-8,11-12,14H2,1-3H3,(H,26,31)
InChIKeyHGPBPTNYDANIJS-UHFFFAOYSA-N
XLogP4.44
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[[4-[cyclohexyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)furan-2-carboxamide
CID 42824968
[5-[[4-[cyclohexyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 42824975
5-[[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]furan-2-carboxamide
CID 46143820
4-[[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 5205668
5-[[4-[cyclohexyl(methyl)amino]-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]-N-cyclopropylfuran-2-carboxamide
CID 42827524
5-[[4-[benzyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-methoxyethyl)furan-2-carboxamide
CID 42824958
5-[[4-(diethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-morpholin-4-ylethyl)furan-2-carboxamide
CID 42824942
5-[[4-(2-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)furan-2-carboxamide
CID 42824945
N-(2-methylpropyl)-5-[[4-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxamide
CID 42824922
5-[[4-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide
CID 93148033
5-[[4-(4-acetylpiperazin-1-yl)-6-propan-2-ylpyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]furan-2-carboxamide
CID 24718044
5-[[4-[benzyl(methyl)amino]-6-tert-butylpyrimidin-2-yl]sulfanylmethyl]-N-[[(2S)-oxolan-2-yl]methyl]furan-2-carboxamide
CID 93146574

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[cyclohexyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]furan-2-carboxamide?
The IUPAC name of 5-[[4-[cyclohexyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]furan-2-carboxamide (CID 42824972) is 5-[[4-[cyclohexyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]furan-2-carboxamide.
What is the SMILES notation for 5-[[4-[cyclohexyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]furan-2-carboxamide?
The canonical SMILES for 5-[[4-[cyclohexyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]furan-2-carboxamide is CN(C)CCNC(=O)c1ccc(CSc2nc(N(C)C3CCCCC3)cc(C(F)(F)F)n2)o1.
What is the InChIKey of 5-[[4-[cyclohexyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]furan-2-carboxamide?
The InChIKey is HGPBPTNYDANIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F3N5O2S/c1-29(2)12-11-26-20(31)17-10-9-16(32-17)14-33-21-27-18(22(23,24)25)13-19(28-21)30(3)15-7-5-4-6-8-15/h9-10,13,15H,4-8,11-12,14H2,1-3H3,(H,26,31).
What are the key properties of 5-[[4-[cyclohexyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]furan-2-carboxamide?
5-[[4-[cyclohexyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]furan-2-carboxamide has a molecular weight of 485.58 g/mol, XLogP of 4.44, 9 rotatable bonds, 1 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]-N-[2-(dimethylamino)ethyl]furan-2-carboxamide is sourced from PubChem (CID 42824972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).