tert-butyl 4-[[7-[2-(4-aminophenyl)ethylamino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[[7-[2-(4-nitrophenyl)ethylamino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate;N-[2-[4-[(6-fluoro-1H-benzimidazol-2-yl)amino]phenyl]ethyl]-1-(piperidin-4-ylmethyl)pyrazolo[4,5-d]pyrimidin-7-amine;methane;methanol

C77H104FN23O7 — CID 158137621

IUPACtert-butyl 4-[[7-[2-(4-aminophenyl)ethylamino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[[7-[2-(4-nitrophenyl)ethylamino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate;N-[2-[4-[(6-fluoro-1H-benzimidazol-2-yl)amino]phenyl]ethyl]-1-(piperidin-4-ylmethyl)pyrazolo[4,5-d]pyrimidin-7-amine;methane;methanol
SMILESC.C.CC(C)(C)OC(=O)N1CCC(Cn2ncc3ncnc(NCCc4ccc(N)cc4)c32)CC1.CC(C)(C)OC(=O)N1CCC(Cn2ncc3ncnc(NCCc4ccc([N+](=O)[O-])cc4)c32)CC1.CO.Fc1ccc2nc(Nc3ccc(CCNc4ncnc5cnn(CC6CCNCC6)c45)cc3)[nH]c2c1
InChIInChI=1S/C26H28FN9.C24H31N7O4.C24H33N7O2.CH4O.2CH4/c27-19-3-6-21-22(13-19)35-26(34-21)33-20-4-1-17(2-5-20)9-12-29-25-24-23(30-16-31-25)14-32-36(24)15-18-7-10-28-11-8-18;1-24(2,3)35-23(32)29-12-9-18(10-13-29)15-30-21-20(14-28-30)26-16-27-22(21)25-11-8-17-4-6-19(7-5-17)31(33)34;1-24(2,3)33-23(32)30-12-9-18(10-13-30)15-31-21-20(14-29-31)27-16-28-22(21)26-11-8-17-4-6-19(25)7-5-17;1-2;;/h1-6,13-14,16,18,28H,7-12,15H2,(H,29,30,31)(H2,33,34,35);4-7,14,16,18H,8-13,15H2,1-3H3,(H,25,26,27);4-7,14,16,18H,8-13,15,25H2,1-3H3,(H,26,27,28);2H,1H3;2*1H4
InChIKeyFTNUJXUPJHXEIS-UHFFFAOYSA-N
MW1482.83 g/mol
LogP12.87
Rot. Bonds21

About tert-butyl 4-[[7-[2-(4-aminophenyl)ethylamino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[[7-[2-(4-nitrophenyl)ethylamino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate;N-[2-[4-[(6-fluoro-1H-benzimidazol-2-yl)amino]phenyl]ethyl]-1-(piperidin-4-ylmethyl)pyrazolo[4,5-d]pyrimidin-7-amine;methane;methanol

tert-butyl 4-[[7-[2-(4-aminophenyl)ethylamino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[[7-[2-(4-nitrophenyl)ethylamino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate;N-[2-[4-[(6-fluoro-1H-benzimidazol-2-yl)amino]phenyl]ethyl]-1-(piperidin-4-ylmethyl)pyrazolo[4,5-d]pyrimidin-7-amine;methane;methanol (PubChem CID 158137621) has the molecular formula C77H104FN23O7 and a molecular weight of 1482.83 g/mol. Its IUPAC name is tert-butyl 4-[[7-[2-(4-aminophenyl)ethylamino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[[7-[2-(4-nitrophenyl)ethylamino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate;N-[2-[4-[(6-fluoro-1H-benzimidazol-2-yl)amino]phenyl]ethyl]-1-(piperidin-4-ylmethyl)pyrazolo[4,5-d]pyrimidin-7-amine;methane;methanol.

Molecular Properties

Compound Nametert-butyl 4-[[7-[2-(4-aminophenyl)ethylamino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[[7-[2-(4-nitrophenyl)ethylamino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate;N-[2-[4-[(6-fluoro-1H-benzimidazol-2-yl)amino]phenyl]ethyl]-1-(piperidin-4-ylmethyl)pyrazolo[4,5-d]pyrimidin-7-amine;methane;methanol
PubChem CID158137621
Molecular FormulaC77H104FN23O7
Molecular Weight1482.83 g/mol
Exact Mass1481.85
IUPAC Nametert-butyl 4-[[7-[2-(4-aminophenyl)ethylamino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[[7-[2-(4-nitrophenyl)ethylamino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate;N-[2-[4-[(6-fluoro-1H-benzimidazol-2-yl)amino]phenyl]ethyl]-1-(piperidin-4-ylmethyl)pyrazolo[4,5-d]pyrimidin-7-amine;methane;methanol
SMILESC.C.CC(C)(C)OC(=O)N1CCC(Cn2ncc3ncnc(NCCc4ccc(N)cc4)c32)CC1.CC(C)(C)OC(=O)N1CCC(Cn2ncc3ncnc(NCCc4ccc([N+](=O)[O-])cc4)c32)CC1.CO.Fc1ccc2nc(Nc3ccc(CCNc4ncnc5cnn(CC6CCNCC6)c45)cc3)[nH]c2c1
InChIInChI=1S/C26H28FN9.C24H31N7O4.C24H33N7O2.CH4O.2CH4/c27-19-3-6-21-22(13-19)35-26(34-21)33-20-4-1-17(2-5-20)9-12-29-25-24-23(30-16-31-25)14-32-36(24)15-18-7-10-28-11-8-18;1-24(2,3)35-23(32)29-12-9-18(10-13-29)15-30-21-20(14-28-30)26-16-27-22(21)25-11-8-17-4-6-19(7-5-17)31(33)34;1-24(2,3)33-23(32)30-12-9-18(10-13-30)15-31-21-20(14-29-31)27-16-28-22(21)26-11-8-17-4-6-19(25)7-5-17;1-2;;/h1-6,13-14,16,18,28H,7-12,15H2,(H,29,30,31)(H2,33,34,35);4-7,14,16,18H,8-13,15H2,1-3H3,(H,25,26,27);4-7,14,16,18H,8-13,15,25H2,1-3H3,(H,26,27,28);2H,1H3;2*1H4
InChIKeyFTNUJXUPJHXEIS-UHFFFAOYSA-N
XLogP12.87
TPSA368.10 Ų
H-Bond Donors8
H-Bond Acceptors26
Rotatable Bonds21
Heavy Atoms108
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001482.83
LogP ≤ 512.87
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 4-[[7-[2-(4-aminophenyl)ethylamino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[[7-[2-(4-nitrophenyl)ethylamino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate;N-[2-[4-[(6-fluoro-1H-benzimidazol-2-yl)amino]phenyl]ethyl]-1-(piperidin-4-ylmethyl)pyrazolo[4,5-d]pyrimidin-7-amine;methane;methanol with MolForge

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Related Compounds

tert-butyl 4-(4-aminophenyl)imidazole-1-carboxylate;tert-butyl 4-(4-nitrophenyl)imidazole-1-carboxylate;5-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)-N-methyl-2-(3-morpholin-4-ylpropanimidoyl)aniline;N-[4-(1H-imidazol-5-yl)phenyl]-6-[1-methyl-3-(2-morpholin-4-ylethyl)indazol-6-yl]-2-morpholin-4-ylpyrimidin-4-amine;5-(4-nitrophenyl)-1H-imidazole;5-phenyl-1H-imidazole
CID 157440395
2-chloro-5-nitropyrimidine-4,6-diamine;3-[(2-fluorophenyl)methyl]-2H-pyrazolo[4,3-b]pyridine;2-[3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]-5-nitropyrimidine-4,6-diamine;2-[3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidine-4,5,6-triamine;methyl N-[4,6-diamino-2-[3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]carbamate
CID 157522784
tert-butyl 4-[[7-[2-(4-aminophenyl)ethylamino]pyrazolo[4,3-d]pyrimidin-2-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[[7-[2-(4-nitrophenyl)ethylamino]pyrazolo[4,3-d]pyrimidin-2-yl]methyl]piperidine-1-carboxylate;N-[2-[4-[(6-fluoro-1H-benzimidazol-2-yl)amino]phenyl]ethyl]-2-(piperidin-4-ylmethyl)pyrazolo[4,3-d]pyrimidin-7-amine;methane;methanol
CID 157725670
tert-butyl 4-(methylsulfonyloxymethyl)piperidine-1-carboxylate;tert-butyl 4-[[7-[2-(4-nitrophenyl)ethylamino]pyrazolo[4,3-d]pyrimidin-2-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[[7-[2-(4-nitrophenyl)ethylamino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate;7-chloro-1H-pyrazolo[4,5-d]pyrimidine;N-[2-(4-nitrophenyl)ethyl]-1H-pyrazolo[4,5-d]pyrimidin-7-amine;1-nitro-4-propylbenzene
CID 157787913
1-Benzyl-6-propan-2-ylbenzimidazole;tert-butyl 2-(1-methylindazol-5-yl)-4-propan-2-ylpiperazine-1-carboxylate;5-[1,4-di(propan-2-yl)piperazin-2-yl]-1-methylindazole;1-methyl-5-(1-methyl-4-propan-2-ylpiperazin-2-yl)indazole;2-(4-methylpiperazin-1-yl)-6-propan-2-ylpyrazine;4-(4-methylpiperazin-1-yl)-2-propan-2-ylpyrimidine;1-methyl-6-propan-2-ylbenzimidazole;1-methyl-5-(3-propan-2-ylphenyl)pyrimidin-2-one;1-methyl-5-(4-propan-2-ylpiperazin-2-yl)indazole
CID 157814265
tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;bis(tert-butyl 4-[6-[[5-fluoro-4-(2-methyl-3-prop-1-en-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate);5-(2-chloro-5-fluoropyrimidin-4-yl)-2-methyl-3-prop-1-en-2-ylindazole;5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine;hydroiodide
CID 158162819
2-[6-(benzylamino)-2-fluoropurin-9-yl]ethanol;N-benzyl-2-chloro-7H-purin-6-amine;6-N-benzyl-4-N-(1,5-dimethylpyrazol-3-yl)-4-N,1-dimethylpyrazolo[5,4-d]pyrimidine-4,6-diamine;6-N-benzyl-4-N-(1,5-dimethylpyrazol-3-yl)-6-N,1-dimethylpyrazolo[3,4-d]pyrimidine-4,6-diamine;N-benzyl-9-methyl-2-nitropurin-6-amine
CID 158257763
tert-butyl 4-[[7-[2-(4-aminophenyl)ethylamino]pyrazolo[4,3-d]pyrimidin-2-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[[7-[2-(4-nitrophenyl)ethylamino]pyrazolo[4,3-d]pyrimidin-2-yl]methyl]piperidine-1-carboxylate;N-[2-[4-[(6-fluoro-3H-indol-2-yl)methyl]phenyl]ethyl]-2-(piperidin-4-ylmethyl)pyrazolo[4,3-d]pyrimidin-7-amine;methane;methanol
CID 158326555
tert-butyl 4-[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]piperidine-1-carboxylate;ethyl acetate;6-[5-(6-methyl-2-pyridinyl)-2-piperidin-4-yl-1H-imidazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridine
CID 158423549
tert-butyl 4-(4-aminophenyl)imidazole-1-carboxylate;tert-butyl 4-[4-[[6-(1-methylindazol-6-yl)-2-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]imidazole-1-carboxylate;tert-butyl 4-(4-nitrophenyl)imidazole-1-carboxylate;carbanide;4-[4-chloro-6-(1-methylindazol-6-yl)pyrimidin-2-yl]morpholine;N-[4-(1H-imidazol-5-yl)phenyl]-6-(1-methylindazol-6-yl)-2-morpholin-4-ylpyrimidin-4-amine;methane;methanol;5-(4-nitrophenyl)-1H-imidazole;palladium;5-phenyl-1H-imidazole;hydrochloride
CID 158628053
1-(2-hydroxyethyl)-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea;1-[(2S)-2-hydroxypropyl]-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea;4-methyl-5-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrimidin-2-amine;6-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-1H-benzimidazol-2-amine;1-[1-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)piperidin-4-yl]-3-pyridin-3-ylurea
CID 158798459
2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-phenyldiazenylpyrimidine-4,6-diamine;2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidine-4,5,6-triamine;methanol;methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate;methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate
CID 159147412

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[7-[2-(4-aminophenyl)ethylamino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[[7-[2-(4-nitrophenyl)ethylamino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate;N-[2-[4-[(6-fluoro-1H-benzimidazol-2-yl)amino]phenyl]ethyl]-1-(piperidin-4-ylmethyl)pyrazolo[4,5-d]pyrimidin-7-amine;methane;methanol?
The IUPAC name of tert-butyl 4-[[7-[2-(4-aminophenyl)ethylamino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[[7-[2-(4-nitrophenyl)ethylamino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate;N-[2-[4-[(6-fluoro-1H-benzimidazol-2-yl)amino]phenyl]ethyl]-1-(piperidin-4-ylmethyl)pyrazolo[4,5-d]pyrimidin-7-amine;methane;methanol (CID 158137621) is tert-butyl 4-[[7-[2-(4-aminophenyl)ethylamino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[[7-[2-(4-nitrophenyl)ethylamino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate;N-[2-[4-[(6-fluoro-1H-benzimidazol-2-yl)amino]phenyl]ethyl]-1-(piperidin-4-ylmethyl)pyrazolo[4,5-d]pyrimidin-7-amine;methane;methanol.
What is the SMILES notation for tert-butyl 4-[[7-[2-(4-aminophenyl)ethylamino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[[7-[2-(4-nitrophenyl)ethylamino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate;N-[2-[4-[(6-fluoro-1H-benzimidazol-2-yl)amino]phenyl]ethyl]-1-(piperidin-4-ylmethyl)pyrazolo[4,5-d]pyrimidin-7-amine;methane;methanol?
The canonical SMILES for tert-butyl 4-[[7-[2-(4-aminophenyl)ethylamino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[[7-[2-(4-nitrophenyl)ethylamino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate;N-[2-[4-[(6-fluoro-1H-benzimidazol-2-yl)amino]phenyl]ethyl]-1-(piperidin-4-ylmethyl)pyrazolo[4,5-d]pyrimidin-7-amine;methane;methanol is C.C.CC(C)(C)OC(=O)N1CCC(Cn2ncc3ncnc(NCCc4ccc(N)cc4)c32)CC1.CC(C)(C)OC(=O)N1CCC(Cn2ncc3ncnc(NCCc4ccc([N+](=O)[O-])cc4)c32)CC1.CO.Fc1ccc2nc(Nc3ccc(CCNc4ncnc5cnn(CC6CCNCC6)c45)cc3)[nH]c2c1.
What is the InChIKey of tert-butyl 4-[[7-[2-(4-aminophenyl)ethylamino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[[7-[2-(4-nitrophenyl)ethylamino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate;N-[2-[4-[(6-fluoro-1H-benzimidazol-2-yl)amino]phenyl]ethyl]-1-(piperidin-4-ylmethyl)pyrazolo[4,5-d]pyrimidin-7-amine;methane;methanol?
The InChIKey is FTNUJXUPJHXEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN9.C24H31N7O4.C24H33N7O2.CH4O.2CH4/c27-19-3-6-21-22(13-19)35-26(34-21)33-20-4-1-17(2-5-20)9-12-29-25-24-23(30-16-31-25)14-32-36(24)15-18-7-10-28-11-8-18;1-24(2,3)35-23(32)29-12-9-18(10-13-29)15-30-21-20(14-28-30)26-16-27-22(21)25-11-8-17-4-6-19(7-5-17)31(33)34;1-24(2,3)33-23(32)30-12-9-18(10-13-30)15-31-21-20(14-29-31)27-16-28-22(21)26-11-8-17-4-6-19(25)7-5-17;1-2;;/h1-6,13-14,16,18,28H,7-12,15H2,(H,29,30,31)(H2,33,34,35);4-7,14,16,18H,8-13,15H2,1-3H3,(H,25,26,27);4-7,14,16,18H,8-13,15,25H2,1-3H3,(H,26,27,28);2H,1H3;2*1H4.
What are the key properties of tert-butyl 4-[[7-[2-(4-aminophenyl)ethylamino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[[7-[2-(4-nitrophenyl)ethylamino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate;N-[2-[4-[(6-fluoro-1H-benzimidazol-2-yl)amino]phenyl]ethyl]-1-(piperidin-4-ylmethyl)pyrazolo[4,5-d]pyrimidin-7-amine;methane;methanol?
tert-butyl 4-[[7-[2-(4-aminophenyl)ethylamino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[[7-[2-(4-nitrophenyl)ethylamino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate;N-[2-[4-[(6-fluoro-1H-benzimidazol-2-yl)amino]phenyl]ethyl]-1-(piperidin-4-ylmethyl)pyrazolo[4,5-d]pyrimidin-7-amine;methane;methanol has a molecular weight of 1482.83 g/mol, XLogP of 12.87, 21 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[7-[2-(4-aminophenyl)ethylamino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-[[7-[2-(4-nitrophenyl)ethylamino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate;N-[2-[4-[(6-fluoro-1H-benzimidazol-2-yl)amino]phenyl]ethyl]-1-(piperidin-4-ylmethyl)pyrazolo[4,5-d]pyrimidin-7-amine;methane;methanol is sourced from PubChem (CID 158137621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).