2-(difluoromethylsulfanyl)-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]benzamide

C20H25F2N5OS — CID 23027732

IUPAC2-(difluoromethylsulfanyl)-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]benzamide
SMILESCN(C)c1ccnc(NC2CCC(NC(=O)c3ccccc3SC(F)F)CC2)n1
InChIInChI=1S/C20H25F2N5OS/c1-27(2)17-11-12-23-20(26-17)25-14-9-7-13(8-10-14)24-18(28)15-5-3-4-6-16(15)29-19(21)22/h3-6,11-14,19H,7-10H2,1-2H3,(H,24,28)(H,23,25,26)
InChIKeyODEMVGAIZJVMHD-UHFFFAOYSA-N
MW421.52 g/mol
LogP4.01
Rot. Bonds7

About 2-(difluoromethylsulfanyl)-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]benzamide

2-(difluoromethylsulfanyl)-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]benzamide (PubChem CID 23027732) has the molecular formula C20H25F2N5OS and a molecular weight of 421.52 g/mol. Its IUPAC name is 2-(difluoromethylsulfanyl)-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]benzamide.

Molecular Properties

Compound Name2-(difluoromethylsulfanyl)-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]benzamide
PubChem CID23027732
Molecular FormulaC20H25F2N5OS
Molecular Weight421.52 g/mol
Exact Mass421.17
IUPAC Name2-(difluoromethylsulfanyl)-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]benzamide
SMILESCN(C)c1ccnc(NC2CCC(NC(=O)c3ccccc3SC(F)F)CC2)n1
InChIInChI=1S/C20H25F2N5OS/c1-27(2)17-11-12-23-20(26-17)25-14-9-7-13(8-10-14)24-18(28)15-5-3-4-6-16(15)29-19(21)22/h3-6,11-14,19H,7-10H2,1-2H3,(H,24,28)(H,23,25,26)
InChIKeyODEMVGAIZJVMHD-UHFFFAOYSA-N
XLogP4.01
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-4-fluorobenzamide
CID 23026609
N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-3,4-difluorobenzamide;hydrochloride
CID 23027394
1-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-3-(1-phenylethyl)urea
CID 154483881
3,4-dichloro-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]benzamide
CID 23026777
2-bromo-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-5-methoxybenzamide
CID 23027493
2-(difluoromethylsulfanyl)-N-[4-(4,6-dimethylpyrimidin-2-yl)oxycyclohexyl]benzamide
CID 90634865
2-butyl-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-3,4-dihydroxybenzamide
CID 175245193
2-chloro-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide;hydrochloride
CID 174489620
1-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-3-(2-phenylphenyl)thiourea
CID 23027375
2-(2-chloro-4-fluorophenyl)-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]acetamide
CID 23026769
2-[1-(2-bromophenyl)prop-2-enylsulfonyl]-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]pyridine-3-carboxamide
CID 175246738
1-(2,4-dibromophenyl)-3-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]urea
CID 23027871

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethylsulfanyl)-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]benzamide?
The IUPAC name of 2-(difluoromethylsulfanyl)-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]benzamide (CID 23027732) is 2-(difluoromethylsulfanyl)-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]benzamide.
What is the SMILES notation for 2-(difluoromethylsulfanyl)-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]benzamide?
The canonical SMILES for 2-(difluoromethylsulfanyl)-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]benzamide is CN(C)c1ccnc(NC2CCC(NC(=O)c3ccccc3SC(F)F)CC2)n1.
What is the InChIKey of 2-(difluoromethylsulfanyl)-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]benzamide?
The InChIKey is ODEMVGAIZJVMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N5OS/c1-27(2)17-11-12-23-20(26-17)25-14-9-7-13(8-10-14)24-18(28)15-5-3-4-6-16(15)29-19(21)22/h3-6,11-14,19H,7-10H2,1-2H3,(H,24,28)(H,23,25,26).
What are the key properties of 2-(difluoromethylsulfanyl)-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]benzamide?
2-(difluoromethylsulfanyl)-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]benzamide has a molecular weight of 421.52 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethylsulfanyl)-N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]benzamide is sourced from PubChem (CID 23027732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).