benzyl N-[4-[[4-(4-methylazepan-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methylsulfanylpyrimidin-5-yl)-2-pyridinyl]carbamate

C36H41F3N8O2S — CID 162484701

IUPACbenzyl N-[4-[[4-(4-methylazepan-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methylsulfanylpyrimidin-5-yl)-2-pyridinyl]carbamate
SMILESCSc1ncc(-c2ccc(N(C(=O)OCc3ccccc3)C3CCC(Nc4ncc(C(F)(F)F)c(N5CCCC(C)CC5)n4)CC3)nc2)cn1
InChIInChI=1S/C36H41F3N8O2S/c1-24-7-6-17-46(18-16-24)32-30(36(37,38)39)22-41-33(45-32)44-28-11-13-29(14-12-28)47(35(48)49-23-25-8-4-3-5-9-25)31-15-10-26(19-40-31)27-20-42-34(50-2)43-21-27/h3-5,8-10,15,19-22,24,28-29H,6-7,11-14,16-18,23H2,1-2H3,(H,41,44,45)
InChIKeyCAJMDCYSIWSDBZ-UHFFFAOYSA-N
MW706.84 g/mol
LogP8.26
Rot. Bonds9

About benzyl N-[4-[[4-(4-methylazepan-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methylsulfanylpyrimidin-5-yl)-2-pyridinyl]carbamate

benzyl N-[4-[[4-(4-methylazepan-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methylsulfanylpyrimidin-5-yl)-2-pyridinyl]carbamate (PubChem CID 162484701) has the molecular formula C36H41F3N8O2S and a molecular weight of 706.84 g/mol. Its IUPAC name is benzyl N-[4-[[4-(4-methylazepan-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methylsulfanylpyrimidin-5-yl)-2-pyridinyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[[4-(4-methylazepan-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methylsulfanylpyrimidin-5-yl)-2-pyridinyl]carbamate
PubChem CID162484701
Molecular FormulaC36H41F3N8O2S
Molecular Weight706.84 g/mol
Exact Mass706.30
IUPAC Namebenzyl N-[4-[[4-(4-methylazepan-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methylsulfanylpyrimidin-5-yl)-2-pyridinyl]carbamate
SMILESCSc1ncc(-c2ccc(N(C(=O)OCc3ccccc3)C3CCC(Nc4ncc(C(F)(F)F)c(N5CCCC(C)CC5)n4)CC3)nc2)cn1
InChIInChI=1S/C36H41F3N8O2S/c1-24-7-6-17-46(18-16-24)32-30(36(37,38)39)22-41-33(45-32)44-28-11-13-29(14-12-28)47(35(48)49-23-25-8-4-3-5-9-25)31-15-10-26(19-40-31)27-20-42-34(50-2)43-21-27/h3-5,8-10,15,19-22,24,28-29H,6-7,11-14,16-18,23H2,1-2H3,(H,41,44,45)
InChIKeyCAJMDCYSIWSDBZ-UHFFFAOYSA-N
XLogP8.26
TPSA109.26 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.84
LogP ≤ 58.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze benzyl N-[4-[[4-(4-methylazepan-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methylsulfanylpyrimidin-5-yl)-2-pyridinyl]carbamate with MolForge

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Related Compounds

N-[4-[[4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-phenylpropanamide
CID 166857166
1-(4-aminocyclohexyl)-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-(1-phenylethyl)urea;1-[4-[[4-(3-hydroxy-3-methylazetidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-(1-phenylethyl)urea
CID 139534915
2-benzyl-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-1-[4-[[4-(oxetan-3-yloxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]guanidine
CID 177290615
2-methoxyethyl N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate
CID 156631482
benzyl N-cyclopropyl-N-pyridin-2-ylcarbamate
CID 110723115
2,2-difluoroethyl N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]carbamate
CID 156631481
benzyl N-(4-methylcyclohexyl)-N-phenylcarbamate
CID 71093991
N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-N-[4-[[4-(5-methylsulfonyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]butanamide
CID 139534926
N-[4-[[5-cyano-4-(1,4-diazepan-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-ethylpyrimidin-5-yl)pyrimidin-2-yl]-3-phenylpropanamide
CID 162484773
3-(2,2-difluoroethyl)-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-1-[4-[[4-(5-sulfamoyl-3-pyridinyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]urea
CID 164612303
benzyl 2-[6-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]piperidine-1-carboxylate
CID 102541138
N-[4-[[5-cyano-4-(oxetan-3-yloxy)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-3-phenylpropanamide
CID 166857101

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[[4-(4-methylazepan-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methylsulfanylpyrimidin-5-yl)-2-pyridinyl]carbamate?
The IUPAC name of benzyl N-[4-[[4-(4-methylazepan-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methylsulfanylpyrimidin-5-yl)-2-pyridinyl]carbamate (CID 162484701) is benzyl N-[4-[[4-(4-methylazepan-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methylsulfanylpyrimidin-5-yl)-2-pyridinyl]carbamate.
What is the SMILES notation for benzyl N-[4-[[4-(4-methylazepan-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methylsulfanylpyrimidin-5-yl)-2-pyridinyl]carbamate?
The canonical SMILES for benzyl N-[4-[[4-(4-methylazepan-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methylsulfanylpyrimidin-5-yl)-2-pyridinyl]carbamate is CSc1ncc(-c2ccc(N(C(=O)OCc3ccccc3)C3CCC(Nc4ncc(C(F)(F)F)c(N5CCCC(C)CC5)n4)CC3)nc2)cn1.
What is the InChIKey of benzyl N-[4-[[4-(4-methylazepan-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methylsulfanylpyrimidin-5-yl)-2-pyridinyl]carbamate?
The InChIKey is CAJMDCYSIWSDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41F3N8O2S/c1-24-7-6-17-46(18-16-24)32-30(36(37,38)39)22-41-33(45-32)44-28-11-13-29(14-12-28)47(35(48)49-23-25-8-4-3-5-9-25)31-15-10-26(19-40-31)27-20-42-34(50-2)43-21-27/h3-5,8-10,15,19-22,24,28-29H,6-7,11-14,16-18,23H2,1-2H3,(H,41,44,45).
What are the key properties of benzyl N-[4-[[4-(4-methylazepan-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methylsulfanylpyrimidin-5-yl)-2-pyridinyl]carbamate?
benzyl N-[4-[[4-(4-methylazepan-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methylsulfanylpyrimidin-5-yl)-2-pyridinyl]carbamate has a molecular weight of 706.84 g/mol, XLogP of 8.26, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[[4-(4-methylazepan-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methylsulfanylpyrimidin-5-yl)-2-pyridinyl]carbamate is sourced from PubChem (CID 162484701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).