3-bromo-5-cyclohexyl-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-cyclohexyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;[(1S,2R)-2-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]methanol

C71H74Br4N20O3S — CID 158786981

IUPAC3-bromo-5-cyclohexyl-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-cyclohexyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;[(1S,2R)-2-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]methanol
SMILESBrc1cnn2c(NCc3cccnc3)cc(C3CCCCC3)nc12.OC[C@H]1CCCC[C@H]1c1cc(NCc2cccnc2)n2ncc(Br)c2n1.[O-][n+]1cccc(CNc2cc(-c3cccs3)nc3c(Br)cnn23)c1.[O-][n+]1cccc(CNc2cc(C3CCCCC3)nc3c(Br)cnn23)c1
InChIInChI=1S/C19H22BrN5O.C18H20BrN5O.C18H20BrN5.C16H12BrN5OS/c20-16-11-23-25-18(22-10-13-4-3-7-21-9-13)8-17(24-19(16)25)15-6-2-1-5-14(15)12-26;19-15-11-21-24-17(20-10-13-5-4-8-23(25)12-13)9-16(22-18(15)24)14-6-2-1-3-7-14;19-15-12-22-24-17(21-11-13-5-4-8-20-10-13)9-16(23-18(15)24)14-6-2-1-3-7-14;17-12-9-19-22-15(18-8-11-3-1-5-21(23)10-11)7-13(20-16(12)22)14-4-2-6-24-14/h3-4,7-9,11,14-15,22,26H,1-2,5-6,10,12H2;4-5,8-9,11-12,14,20H,1-3,6-7,10H2;4-5,8-10,12,14,21H,1-3,6-7,11H2;1-7,9-10,18H,8H2/t14-,15-;;;/m1.../s1
InChIKeyIRUOKJUKKSGNJB-OLVQSPPGSA-N
MW1607.19 g/mol
LogP15.56
Rot. Bonds17

About 3-bromo-5-cyclohexyl-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-cyclohexyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;[(1S,2R)-2-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]methanol

3-bromo-5-cyclohexyl-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-cyclohexyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;[(1S,2R)-2-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]methanol (PubChem CID 158786981) has the molecular formula C71H74Br4N20O3S and a molecular weight of 1607.19 g/mol. Its IUPAC name is 3-bromo-5-cyclohexyl-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-cyclohexyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;[(1S,2R)-2-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]methanol.

Molecular Properties

Compound Name3-bromo-5-cyclohexyl-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-cyclohexyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;[(1S,2R)-2-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]methanol
PubChem CID158786981
Molecular FormulaC71H74Br4N20O3S
Molecular Weight1607.19 g/mol
Exact Mass1602.27
IUPAC Name3-bromo-5-cyclohexyl-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-cyclohexyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;[(1S,2R)-2-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]methanol
SMILESBrc1cnn2c(NCc3cccnc3)cc(C3CCCCC3)nc12.OC[C@H]1CCCC[C@H]1c1cc(NCc2cccnc2)n2ncc(Br)c2n1.[O-][n+]1cccc(CNc2cc(-c3cccs3)nc3c(Br)cnn23)c1.[O-][n+]1cccc(CNc2cc(C3CCCCC3)nc3c(Br)cnn23)c1
InChIInChI=1S/C19H22BrN5O.C18H20BrN5O.C18H20BrN5.C16H12BrN5OS/c20-16-11-23-25-18(22-10-13-4-3-7-21-9-13)8-17(24-19(16)25)15-6-2-1-5-14(15)12-26;19-15-11-21-24-17(20-10-13-5-4-8-23(25)12-13)9-16(22-18(15)24)14-6-2-1-3-7-14;19-15-12-22-24-17(21-11-13-5-4-8-20-10-13)9-16(23-18(15)24)14-6-2-1-3-7-14;17-12-9-19-22-15(18-8-11-3-1-5-21(23)10-11)7-13(20-16(12)22)14-4-2-6-24-14/h3-4,7-9,11,14-15,22,26H,1-2,5-6,10,12H2;4-5,8-9,11-12,14,20H,1-3,6-7,10H2;4-5,8-10,12,14,21H,1-3,6-7,11H2;1-7,9-10,18H,8H2/t14-,15-;;;/m1.../s1
InChIKeyIRUOKJUKKSGNJB-OLVQSPPGSA-N
XLogP15.56
TPSA268.77 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds17
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001607.19
LogP ≤ 515.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-bromo-5-cyclohexyl-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-cyclohexyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;[(1S,2R)-2-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[7-amino-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]pyrazol-1-yl]ethanol;3,6-bis(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-ethyl-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-[(E)-3-methoxyprop-1-enyl]-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-(1-methylpyrazol-4-yl)-5-piperidin-3-yl-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-(1-methylpyrazol-4-yl)-5-piperidin-3-yl-6-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 158942288
3-bromo-5-cyclohexyl-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-cyclohexyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[[1-hydroxy-6-(2,2,2-trifluoroethoxy)pyridin-1-ium-3-yl]methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;[(1S,2R)-2-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]methanol;2-[(1S,2R)-2-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]propan-2-ol
CID 159142653
3-bromo-5-cyclohexyl-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-cyclohexyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-5-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[[1-hydroxy-6-(2,2,2-trifluoroethoxy)pyridin-1-ium-3-yl]methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;[(1S,2R)-2-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]methanol;2-[(1S,2R)-2-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]propan-2-ol;5-cyclohexyl-3-ethyl-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-ethyl-5-(2-fluorophenyl)-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 159259833
3-bromo-5-(oxan-4-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-ethyl-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-5-phenyl-3-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-phenyl-N-(pyridin-3-ylmethyl)-3-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 159700391
3-bromo-5-cyclohexyl-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-cyclohexyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[[1-hydroxy-6-(2,2,2-trifluoroethoxy)pyridin-1-ium-3-yl]methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;[(1S,2R)-2-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]methanol;2-[(1S,2R)-2-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]propan-2-ol;5-cyclohexyl-3-ethyl-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 161577256
2-[4-[7-amino-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]pyrazol-1-yl]ethanol;3,6-bis(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-[(E)-3-methoxyprop-1-enyl]-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-(1-methylpyrazol-4-yl)-5-piperidin-3-yl-6-prop-1-en-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-(1-methylpyrazol-4-yl)-5-piperidin-3-yl-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-(1-methylpyrazol-4-yl)-5-piperidin-3-yl-6-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 161689398
3-bromo-5-cyclohexyl-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-cyclohexyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(6-ethoxy-1-hydroxypyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[[1-hydroxy-6-(2,2,2-trifluoroethoxy)pyridin-1-ium-3-yl]methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;[(1S,2R)-2-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]methanol;2-[(1S,2R)-2-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]propan-2-ol;5-cyclohexyl-3-ethyl-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 161986113
2-[4-[7-amino-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]pyrazol-1-yl]ethanol;3,6-bis(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-ethyl-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-[(E)-3-methoxyprop-1-enyl]-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-(1-methylpyrazol-4-yl)-5-piperidin-3-yl-6-prop-1-en-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-(1-methylpyrazol-4-yl)-5-piperidin-3-yl-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 157051441
2-[1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;[1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol;2-[(2S)-1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]propan-2-ol;3-bromo-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-piperidin-4-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 157109038
3-bromo-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-5-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(oxan-4-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-ethyl-5-(2-fluorophenyl)-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-ethyl-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-ethyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 157139356
3-bromo-5-(2,3-dichlorophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-methoxypyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-methoxypyridin-1-ium-4-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-methylphenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 157189597
(2S)-3-[[4-[(6-phenyl-3-pyridinyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]propane-1,2-diol;(2R)-3-[[4-[(6-phenyl-3-pyridinyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]propane-1,2-diol;(2S)-3-[[8-propan-2-yl-4-[(4-thiophen-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]propane-1,2-diol;(2R)-3-[[8-propan-2-yl-4-[(4-thiophen-2-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]propane-1,2-diol;(2S)-3-[[8-propan-2-yl-4-[(4-thiophen-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]propane-1,2-diol;(2R)-3-[[8-propan-2-yl-4-[(4-thiophen-3-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]propane-1,2-diol
CID 157354584

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-cyclohexyl-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-cyclohexyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;[(1S,2R)-2-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]methanol?
The IUPAC name of 3-bromo-5-cyclohexyl-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-cyclohexyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;[(1S,2R)-2-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]methanol (CID 158786981) is 3-bromo-5-cyclohexyl-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-cyclohexyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;[(1S,2R)-2-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]methanol.
What is the SMILES notation for 3-bromo-5-cyclohexyl-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-cyclohexyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;[(1S,2R)-2-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]methanol?
The canonical SMILES for 3-bromo-5-cyclohexyl-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-cyclohexyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;[(1S,2R)-2-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]methanol is Brc1cnn2c(NCc3cccnc3)cc(C3CCCCC3)nc12.OC[C@H]1CCCC[C@H]1c1cc(NCc2cccnc2)n2ncc(Br)c2n1.[O-][n+]1cccc(CNc2cc(-c3cccs3)nc3c(Br)cnn23)c1.[O-][n+]1cccc(CNc2cc(C3CCCCC3)nc3c(Br)cnn23)c1.
What is the InChIKey of 3-bromo-5-cyclohexyl-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-cyclohexyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;[(1S,2R)-2-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]methanol?
The InChIKey is IRUOKJUKKSGNJB-OLVQSPPGSA-N. The full InChI is InChI=1S/C19H22BrN5O.C18H20BrN5O.C18H20BrN5.C16H12BrN5OS/c20-16-11-23-25-18(22-10-13-4-3-7-21-9-13)8-17(24-19(16)25)15-6-2-1-5-14(15)12-26;19-15-11-21-24-17(20-10-13-5-4-8-23(25)12-13)9-16(22-18(15)24)14-6-2-1-3-7-14;19-15-12-22-24-17(21-11-13-5-4-8-20-10-13)9-16(23-18(15)24)14-6-2-1-3-7-14;17-12-9-19-22-15(18-8-11-3-1-5-21(23)10-11)7-13(20-16(12)22)14-4-2-6-24-14/h3-4,7-9,11,14-15,22,26H,1-2,5-6,10,12H2;4-5,8-9,11-12,14,20H,1-3,6-7,10H2;4-5,8-10,12,14,21H,1-3,6-7,11H2;1-7,9-10,18H,8H2/t14-,15-;;;/m1.../s1.
What are the key properties of 3-bromo-5-cyclohexyl-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-cyclohexyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;[(1S,2R)-2-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]methanol?
3-bromo-5-cyclohexyl-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-cyclohexyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;[(1S,2R)-2-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]methanol has a molecular weight of 1607.19 g/mol, XLogP of 15.56, 17 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-cyclohexyl-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-cyclohexyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;[(1S,2R)-2-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]methanol is sourced from PubChem (CID 158786981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).