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

C79H106FN21O7 — CID 158326555

IUPACtert-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
SMILESC.C.CC(C)(C)OC(=O)N1CCC(Cn2cc3ncnc(NCCc4ccc(N)cc4)c3n2)CC1.CC(C)(C)OC(=O)N1CCC(Cn2cc3ncnc(NCCc4ccc([N+](=O)[O-])cc4)c3n2)CC1.CO.Fc1ccc2c(c1)N=C(Cc1ccc(CCNc3ncnc4cn(CC5CCNCC5)nc34)cc1)C2
InChIInChI=1S/C28H30FN7.C24H31N7O4.C24H33N7O2.CH4O.2CH4/c29-23-6-5-22-14-24(34-25(22)15-23)13-20-3-1-19(2-4-20)9-12-31-28-27-26(32-18-33-28)17-36(35-27)16-21-7-10-30-11-8-21;1-24(2,3)35-23(32)29-12-9-18(10-13-29)14-30-15-20-21(28-30)22(27-16-26-20)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)14-31-15-20-21(29-31)22(28-16-27-20)26-11-8-17-4-6-19(25)7-5-17;1-2;;/h1-6,15,17-18,21,30H,7-14,16H2,(H,31,32,33);4-7,15-16,18H,8-14H2,1-3H3,(H,25,26,27);4-7,15-16,18H,8-14,25H2,1-3H3,(H,26,27,28);2H,1H3;2*1H4
InChIKeyGPMBHYAQXTZQIP-UHFFFAOYSA-N
MW1480.85 g/mol
LogP13.12
Rot. Bonds21

About 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

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 (PubChem CID 158326555) has the molecular formula C79H106FN21O7 and a molecular weight of 1480.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID158326555
Molecular FormulaC79H106FN21O7
Molecular Weight1480.85 g/mol
Exact Mass1479.86
IUPAC Nametert-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
SMILESC.C.CC(C)(C)OC(=O)N1CCC(Cn2cc3ncnc(NCCc4ccc(N)cc4)c3n2)CC1.CC(C)(C)OC(=O)N1CCC(Cn2cc3ncnc(NCCc4ccc([N+](=O)[O-])cc4)c3n2)CC1.CO.Fc1ccc2c(c1)N=C(Cc1ccc(CCNc3ncnc4cn(CC5CCNCC5)nc34)cc1)C2
InChIInChI=1S/C28H30FN7.C24H31N7O4.C24H33N7O2.CH4O.2CH4/c29-23-6-5-22-14-24(34-25(22)15-23)13-20-3-1-19(2-4-20)9-12-31-28-27-26(32-18-33-28)17-36(35-27)16-21-7-10-30-11-8-21;1-24(2,3)35-23(32)29-12-9-18(10-13-29)14-30-15-20-21(28-30)22(27-16-26-20)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)14-31-15-20-21(29-31)22(28-16-27-20)26-11-8-17-4-6-19(25)7-5-17;1-2;;/h1-6,15,17-18,21,30H,7-14,16H2,(H,31,32,33);4-7,15-16,18H,8-14H2,1-3H3,(H,25,26,27);4-7,15-16,18H,8-14,25H2,1-3H3,(H,26,27,28);2H,1H3;2*1H4
InChIKeyGPMBHYAQXTZQIP-UHFFFAOYSA-N
XLogP13.12
TPSA339.75 Ų
H-Bond Donors6
H-Bond Acceptors25
Rotatable Bonds21
Heavy Atoms108
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001480.85
LogP ≤ 513.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1025

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[4,3-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 with MolForge

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Related Compounds

tert-butyl (1S,4S)-5-[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 134324560
Tert-butyl 4-[4-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate;6-[difluoro-[6-(1-piperidin-4-ylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline;methane
CID 159036506
Tert-butyl 5-[4-(2-fluoro-5-nitroanilino)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]indole-1-carboxylate
CID 163281165
tert-butyl 4-(4-amino-2-fluorophenyl)piperazine-1-carboxylate;tert-butyl 4-(2-fluoro-4-nitrophenyl)piperazine-1-carboxylate;2-chloro-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidine;N-(3-fluoro-4-piperazin-1-ylphenyl)-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine;N-(3-fluoro-4-piperidin-1-ylphenyl)-5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine;methane;2,2,2-trifluoroacetic acid
CID 167602784
Tert-butyl 4-[[7-[2-(4-nitrophenyl)ethylamino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]piperidine-1-carboxylate
CID 68365069
Tert-butyl 4-[[7-[2-(4-nitrophenyl)ethylamino]pyrazolo[4,3-d]pyrimidin-2-yl]methyl]piperidine-1-carboxylate
CID 68365070
methyl N-[4,6-diamino-2-[5,7-difluoro-1-[(2-fluorophenyl)methyl]indazol-3-yl]pyrimidin-5-yl]carbamate;methyl N-[4,6-diamino-2-[5,7-difluoro-1-[(2-fluorophenyl)methyl]indazol-3-yl]pyrimidin-5-yl]-N-methylcarbamate;methyl N-[4,6-diamino-2-[5,7-difluoro-1-(pyridin-3-ylmethyl)indazol-3-yl]pyrimidin-5-yl]carbamate
CID 157092735
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C.CC(C)(C)OC(=O)N1CCC(Cn2cc3ncnc(NCCc4ccc(N)cc4)c3n2)CC1.CC(C)(C)OC(=O)N1CCC(Cn2cc3ncnc(NCCc4ccc([N+](=O)[O-])cc4)c3n2)CC1.CO.Fc1ccc2c(c1)N=C(Cc1ccc(CCNc3ncnc4cn(CC5CCNCC5)nc34)cc1)C2.
What is the InChIKey of 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?
The InChIKey is GPMBHYAQXTZQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN7.C24H31N7O4.C24H33N7O2.CH4O.2CH4/c29-23-6-5-22-14-24(34-25(22)15-23)13-20-3-1-19(2-4-20)9-12-31-28-27-26(32-18-33-28)17-36(35-27)16-21-7-10-30-11-8-21;1-24(2,3)35-23(32)29-12-9-18(10-13-29)14-30-15-20-21(28-30)22(27-16-26-20)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)14-31-15-20-21(29-31)22(28-16-27-20)26-11-8-17-4-6-19(25)7-5-17;1-2;;/h1-6,15,17-18,21,30H,7-14,16H2,(H,31,32,33);4-7,15-16,18H,8-14H2,1-3H3,(H,25,26,27);4-7,15-16,18H,8-14,25H2,1-3H3,(H,26,27,28);2H,1H3;2*1H4.
What are the key properties of tert-butyl 4-[[7-[2-(4-aminophenyl)ethylamino]pyrazolo[4,3-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?
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 has a molecular weight of 1480.85 g/mol, XLogP of 13.12, 21 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158326555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).