cyclohexanol;2-cyclohexyloxy-N-[(1S)-1-phenylethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;methane;2-methylsulfonyl-N-[(1S)-1-phenylethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine

C47H70N10O4S — CID 160751110

IUPACcyclohexanol;2-cyclohexyloxy-N-[(1S)-1-phenylethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;methane;2-methylsulfonyl-N-[(1S)-1-phenylethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
SMILESC.C.CC(C)c1cnn2c(N[C@@H](C)c3ccccc3)nc(OC3CCCCC3)nc12.CC(C)c1cnn2c(N[C@@H](C)c3ccccc3)nc(S(C)(=O)=O)nc12.OC1CCCCC1
InChIInChI=1S/C22H29N5O.C17H21N5O2S.C6H12O.2CH4/c1-15(2)19-14-23-27-20(19)25-22(28-18-12-8-5-9-13-18)26-21(27)24-16(3)17-10-6-4-7-11-17;1-11(2)14-10-18-22-15(14)20-17(25(4,23)24)21-16(22)19-12(3)13-8-6-5-7-9-13;7-6-4-2-1-3-5-6;;/h4,6-7,10-11,14-16,18H,5,8-9,12-13H2,1-3H3,(H,24,25,26);5-12H,1-4H3,(H,19,20,21);6-7H,1-5H2;2*1H4/t16-;12-;;;/m00.../s1
InChIKeyRWVGRLCKFBGATP-ILGOSLEUSA-N
MW871.21 g/mol
LogP10.54
Rot. Bonds11

About cyclohexanol;2-cyclohexyloxy-N-[(1S)-1-phenylethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;methane;2-methylsulfonyl-N-[(1S)-1-phenylethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine

cyclohexanol;2-cyclohexyloxy-N-[(1S)-1-phenylethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;methane;2-methylsulfonyl-N-[(1S)-1-phenylethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine (PubChem CID 160751110) has the molecular formula C47H70N10O4S and a molecular weight of 871.21 g/mol. Its IUPAC name is cyclohexanol;2-cyclohexyloxy-N-[(1S)-1-phenylethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;methane;2-methylsulfonyl-N-[(1S)-1-phenylethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine.

Molecular Properties

Compound Namecyclohexanol;2-cyclohexyloxy-N-[(1S)-1-phenylethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;methane;2-methylsulfonyl-N-[(1S)-1-phenylethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
PubChem CID160751110
Molecular FormulaC47H70N10O4S
Molecular Weight871.21 g/mol
Exact Mass870.53
IUPAC Namecyclohexanol;2-cyclohexyloxy-N-[(1S)-1-phenylethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;methane;2-methylsulfonyl-N-[(1S)-1-phenylethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
SMILESC.C.CC(C)c1cnn2c(N[C@@H](C)c3ccccc3)nc(OC3CCCCC3)nc12.CC(C)c1cnn2c(N[C@@H](C)c3ccccc3)nc(S(C)(=O)=O)nc12.OC1CCCCC1
InChIInChI=1S/C22H29N5O.C17H21N5O2S.C6H12O.2CH4/c1-15(2)19-14-23-27-20(19)25-22(28-18-12-8-5-9-13-18)26-21(27)24-16(3)17-10-6-4-7-11-17;1-11(2)14-10-18-22-15(14)20-17(25(4,23)24)21-16(22)19-12(3)13-8-6-5-7-9-13;7-6-4-2-1-3-5-6;;/h4,6-7,10-11,14-16,18H,5,8-9,12-13H2,1-3H3,(H,24,25,26);5-12H,1-4H3,(H,19,20,21);6-7H,1-5H2;2*1H4/t16-;12-;;;/m00.../s1
InChIKeyRWVGRLCKFBGATP-ILGOSLEUSA-N
XLogP10.54
TPSA173.82 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500871.21
LogP ≤ 510.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze cyclohexanol;2-cyclohexyloxy-N-[(1S)-1-phenylethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;methane;2-methylsulfonyl-N-[(1S)-1-phenylethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine with MolForge

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Related Compounds

2-methyl-N-[2-[1-[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]ethyl]phenyl]propane-2-sulfinamide;N-[2-[1-[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]ethyl]phenyl]methanesulfonamide
CID 89784674
N-(2-methylsulfonylpyrimidin-4-yl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;2-phenylethanamine;2-N-(2-phenylethyl)-4-N-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)pyrimidine-2,4-diamine
CID 157464988
2-(4-aminocyclohexyl)oxy-N-[(1S)-1-phenylethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;N-[(1S)-1-phenylethyl]-8-propan-2-yl-2-[[(2R)-pyrrolidin-2-yl]methoxy]pyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 157823929
N-[(3-aminophenyl)methyl]-2-methoxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;2-methylsulfonyl-N-[(3-nitrophenyl)methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 157858993
1-Cyclohexyl-2-[3-[[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]ethanone;1-cyclohexyl-2-[3-[[(2-methylsulfonyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]ethanone;1-methylpiperidin-4-ol
CID 158297337
2-methylsulfonyl-N-[(3-nitrophenyl)methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;4-N-[(3-nitrophenyl)methyl]-2-N-(oxan-4-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine;oxan-4-amine
CID 158347413
cyclohexanamine;2-methylsulfonyl-N-[(1S)-1-phenylethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;4-N-[(1S)-1-phenylethyl]-2-N-piperidin-4-yl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine
CID 158376609
8-ethyl-2-(1-methylpiperidin-4-yl)oxy-N-[(3-nitrophenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;8-ethyl-2-methylsulfonyl-N-[(3-nitrophenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;1-methylpiperidin-4-ol
CID 158569462
2-cyclohexyloxy-N-[(2-methylsulfinylphenyl)methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;N-[[2-(methylsulfonimidoyl)phenyl]methyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 158902993
2-[2-[2-[2-[2-(4-aminocyclohexyl)oxyethoxy]ethoxy]ethoxy]ethoxy]ethanol;2-[2-[2-[2-[2-[4-[[4-[1-benzyl-5-(dimethylamino)pyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethanol;1-benzyl-N,N-dimethyl-4-(2-methylsulfonylpyrimidin-4-yl)pyrazol-5-amine
CID 159006469
2-cyclohexyloxy-N-[1-(2-methylsulfinylphenyl)ethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;methane;N-[1-[2-(methylsulfonimidoyl)phenyl]ethyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;propane;vanadium
CID 159466208
2-methylsulfonyl-N-[[2-(1-oxidopiperidin-1-ium-1-yl)phenyl]methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;oxan-4-amine;2-N-(oxan-4-yl)-4-N-[[2-(1-oxidopiperidin-1-ium-1-yl)phenyl]methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine
CID 159534685

Frequently Asked Questions

What is the IUPAC name of cyclohexanol;2-cyclohexyloxy-N-[(1S)-1-phenylethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;methane;2-methylsulfonyl-N-[(1S)-1-phenylethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine?
The IUPAC name of cyclohexanol;2-cyclohexyloxy-N-[(1S)-1-phenylethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;methane;2-methylsulfonyl-N-[(1S)-1-phenylethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine (CID 160751110) is cyclohexanol;2-cyclohexyloxy-N-[(1S)-1-phenylethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;methane;2-methylsulfonyl-N-[(1S)-1-phenylethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine.
What is the SMILES notation for cyclohexanol;2-cyclohexyloxy-N-[(1S)-1-phenylethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;methane;2-methylsulfonyl-N-[(1S)-1-phenylethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine?
The canonical SMILES for cyclohexanol;2-cyclohexyloxy-N-[(1S)-1-phenylethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;methane;2-methylsulfonyl-N-[(1S)-1-phenylethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine is C.C.CC(C)c1cnn2c(N[C@@H](C)c3ccccc3)nc(OC3CCCCC3)nc12.CC(C)c1cnn2c(N[C@@H](C)c3ccccc3)nc(S(C)(=O)=O)nc12.OC1CCCCC1.
What is the InChIKey of cyclohexanol;2-cyclohexyloxy-N-[(1S)-1-phenylethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;methane;2-methylsulfonyl-N-[(1S)-1-phenylethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine?
The InChIKey is RWVGRLCKFBGATP-ILGOSLEUSA-N. The full InChI is InChI=1S/C22H29N5O.C17H21N5O2S.C6H12O.2CH4/c1-15(2)19-14-23-27-20(19)25-22(28-18-12-8-5-9-13-18)26-21(27)24-16(3)17-10-6-4-7-11-17;1-11(2)14-10-18-22-15(14)20-17(25(4,23)24)21-16(22)19-12(3)13-8-6-5-7-9-13;7-6-4-2-1-3-5-6;;/h4,6-7,10-11,14-16,18H,5,8-9,12-13H2,1-3H3,(H,24,25,26);5-12H,1-4H3,(H,19,20,21);6-7H,1-5H2;2*1H4/t16-;12-;;;/m00.../s1.
What are the key properties of cyclohexanol;2-cyclohexyloxy-N-[(1S)-1-phenylethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;methane;2-methylsulfonyl-N-[(1S)-1-phenylethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine?
cyclohexanol;2-cyclohexyloxy-N-[(1S)-1-phenylethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;methane;2-methylsulfonyl-N-[(1S)-1-phenylethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine has a molecular weight of 871.21 g/mol, XLogP of 10.54, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanol;2-cyclohexyloxy-N-[(1S)-1-phenylethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;methane;2-methylsulfonyl-N-[(1S)-1-phenylethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine is sourced from PubChem (CID 160751110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).