2-cyclohexyloxy-N-[(2-iodophenyl)methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;N-[[2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]methyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;methane;1,1,1-triiodoethane

C46H64I4N12O3S — CID 158215591

IUPAC2-cyclohexyloxy-N-[(2-iodophenyl)methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;N-[[2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]methyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;methane;1,1,1-triiodoethane
SMILESC.CC(C)c1cnn2c(NCc3ccccc3I)nc(OC3CCCCC3)nc12.CC(C)c1cnn2c(NCc3ccccc3N=S(C)(C)=O)nc(O[C@@H]3CCCNC3)nc12.CC(I)(I)I
InChIInChI=1S/C22H31N7O2S.C21H26IN5O.C2H3I3.CH4/c1-15(2)18-14-25-29-20(18)26-22(31-17-9-7-11-23-13-17)27-21(29)24-12-16-8-5-6-10-19(16)28-32(3,4)30;1-14(2)17-13-24-27-19(17)25-21(28-16-9-4-3-5-10-16)26-20(27)23-12-15-8-6-7-11-18(15)22;1-2(3,4)5;/h5-6,8,10,14-15,17,23H,7,9,11-13H2,1-4H3,(H,24,26,27);6-8,11,13-14,16H,3-5,9-10,12H2,1-2H3,(H,23,25,26);1H3;1H4/t17-;;;/m1.../s1
InChIKeyGCPJGXCGFUGGCI-NMRXSTGRSA-N
MW1372.78 g/mol
LogP12.13
Rot. Bonds13

About 2-cyclohexyloxy-N-[(2-iodophenyl)methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;N-[[2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]methyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;methane;1,1,1-triiodoethane

2-cyclohexyloxy-N-[(2-iodophenyl)methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;N-[[2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]methyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;methane;1,1,1-triiodoethane (PubChem CID 158215591) has the molecular formula C46H64I4N12O3S and a molecular weight of 1372.78 g/mol. Its IUPAC name is 2-cyclohexyloxy-N-[(2-iodophenyl)methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;N-[[2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]methyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;methane;1,1,1-triiodoethane.

Molecular Properties

Compound Name2-cyclohexyloxy-N-[(2-iodophenyl)methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;N-[[2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]methyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;methane;1,1,1-triiodoethane
PubChem CID158215591
Molecular FormulaC46H64I4N12O3S
Molecular Weight1372.78 g/mol
Exact Mass1372.11
IUPAC Name2-cyclohexyloxy-N-[(2-iodophenyl)methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;N-[[2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]methyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;methane;1,1,1-triiodoethane
SMILESC.CC(C)c1cnn2c(NCc3ccccc3I)nc(OC3CCCCC3)nc12.CC(C)c1cnn2c(NCc3ccccc3N=S(C)(C)=O)nc(O[C@@H]3CCCNC3)nc12.CC(I)(I)I
InChIInChI=1S/C22H31N7O2S.C21H26IN5O.C2H3I3.CH4/c1-15(2)18-14-25-29-20(18)26-22(31-17-9-7-11-23-13-17)27-21(29)24-12-16-8-5-6-10-19(16)28-32(3,4)30;1-14(2)17-13-24-27-19(17)25-21(28-16-9-4-3-5-10-16)26-20(27)23-12-15-8-6-7-11-18(15)22;1-2(3,4)5;/h5-6,8,10,14-15,17,23H,7,9,11-13H2,1-4H3,(H,24,26,27);6-8,11,13-14,16H,3-5,9-10,12H2,1-2H3,(H,23,25,26);1H3;1H4/t17-;;;/m1.../s1
InChIKeyGCPJGXCGFUGGCI-NMRXSTGRSA-N
XLogP12.13
TPSA170.14 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001372.78
LogP ≤ 512.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-cyclohexyloxy-N-[(2-iodophenyl)methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;N-[[2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]methyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;methane;1,1,1-triiodoethane with MolForge

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Related Compounds

N-[(2-cyclobutylphenyl)methyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;N-[(2-cyclopentylphenyl)methyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 158987335
2-[2-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetic acid
CID 121248459
2-piperidin-3-yloxy-8-propan-2-yl-N-[(2-propan-2-yloxyphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 78161991
2-cyclohexyloxy-N-[(2-methylsulfanylphenyl)methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;N-[(2-methylsulfinylphenyl)methyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 157277021
N-[(1-methylindazol-4-yl)methyl]-2-piperidin-3-yloxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 78162195
2-piperidin-3-yloxy-8-propan-2-yl-N-[(2-pyridin-3-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 78162091
N-[(2-oxidoisoquinolin-2-ium-8-yl)methyl]-2-piperidin-3-yloxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 78162191
8-propan-2-yl-N-[(2-propan-2-yloxyphenyl)methyl]-2-pyrrolidin-3-yloxypyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 78161990
8-propan-2-yl-N-[(2-pyrazol-1-ylphenyl)methyl]-2-[(3R)-pyrrolidin-3-yl]oxypyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 71730492
N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-8-propan-2-yl-2-pyrrolidin-3-yloxypyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 78161993
1-[2-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-amine
CID 166139407
N-[(S)-cyclopropyl(phenyl)methyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 71732087

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyloxy-N-[(2-iodophenyl)methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;N-[[2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]methyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;methane;1,1,1-triiodoethane?
The IUPAC name of 2-cyclohexyloxy-N-[(2-iodophenyl)methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;N-[[2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]methyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;methane;1,1,1-triiodoethane (CID 158215591) is 2-cyclohexyloxy-N-[(2-iodophenyl)methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;N-[[2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]methyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;methane;1,1,1-triiodoethane.
What is the SMILES notation for 2-cyclohexyloxy-N-[(2-iodophenyl)methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;N-[[2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]methyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;methane;1,1,1-triiodoethane?
The canonical SMILES for 2-cyclohexyloxy-N-[(2-iodophenyl)methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;N-[[2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]methyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;methane;1,1,1-triiodoethane is C.CC(C)c1cnn2c(NCc3ccccc3I)nc(OC3CCCCC3)nc12.CC(C)c1cnn2c(NCc3ccccc3N=S(C)(C)=O)nc(O[C@@H]3CCCNC3)nc12.CC(I)(I)I.
What is the InChIKey of 2-cyclohexyloxy-N-[(2-iodophenyl)methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;N-[[2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]methyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;methane;1,1,1-triiodoethane?
The InChIKey is GCPJGXCGFUGGCI-NMRXSTGRSA-N. The full InChI is InChI=1S/C22H31N7O2S.C21H26IN5O.C2H3I3.CH4/c1-15(2)18-14-25-29-20(18)26-22(31-17-9-7-11-23-13-17)27-21(29)24-12-16-8-5-6-10-19(16)28-32(3,4)30;1-14(2)17-13-24-27-19(17)25-21(28-16-9-4-3-5-10-16)26-20(27)23-12-15-8-6-7-11-18(15)22;1-2(3,4)5;/h5-6,8,10,14-15,17,23H,7,9,11-13H2,1-4H3,(H,24,26,27);6-8,11,13-14,16H,3-5,9-10,12H2,1-2H3,(H,23,25,26);1H3;1H4/t17-;;;/m1.../s1.
What are the key properties of 2-cyclohexyloxy-N-[(2-iodophenyl)methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;N-[[2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]methyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;methane;1,1,1-triiodoethane?
2-cyclohexyloxy-N-[(2-iodophenyl)methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;N-[[2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]methyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;methane;1,1,1-triiodoethane has a molecular weight of 1372.78 g/mol, XLogP of 12.13, 13 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyloxy-N-[(2-iodophenyl)methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;N-[[2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]methyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;methane;1,1,1-triiodoethane is sourced from PubChem (CID 158215591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).