tert-butyl N-[[1-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;tert-butyl 5-[6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]oxyindole-1-carboxylate;[1-[7-(1H-indol-5-yloxy)-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-yl]methanamine

C78H104IN19O10 — CID 157436140

IUPACtert-butyl N-[[1-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;tert-butyl 5-[6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]oxyindole-1-carboxylate;[1-[7-(1H-indol-5-yloxy)-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-yl]methanamine
SMILESCC1(CN)CCN(c2cnc3c(n2)CN=C3Oc2ccc3[nH]ccc3c2)CC1.CC1(CNC(=O)OC(C)(C)C)CCN(c2cnc3c(I)nn(C4CCCCO4)c3n2)CC1.CC1(CNC(=O)OC(C)(C)C)CCN(c2cnc3c(Oc4ccc5c(ccn5C(=O)OC(C)(C)C)c4)nn(C4CCCCO4)c3n2)CC1
InChIInChI=1S/C35H47N7O6.C22H33IN6O3.C21H24N6O/c1-33(2,3)47-31(43)37-22-35(7)14-17-40(18-15-35)26-21-36-28-29(38-26)42(27-10-8-9-19-45-27)39-30(28)46-24-11-12-25-23(20-24)13-16-41(25)32(44)48-34(4,5)6;1-21(2,3)32-20(30)25-14-22(4)8-10-28(11-9-22)15-13-24-17-18(23)27-29(19(17)26-15)16-7-5-6-12-31-16;1-21(13-22)5-8-27(9-6-21)18-12-24-19-17(26-18)11-25-20(19)28-15-2-3-16-14(10-15)4-7-23-16/h11-13,16,20-21,27H,8-10,14-15,17-19,22H2,1-7H3,(H,37,43);13,16H,5-12,14H2,1-4H3,(H,25,30);2-4,7,10,12,23H,5-6,8-9,11,13,22H2,1H3
InChIKeyBRCVGWQWGRSHNZ-UHFFFAOYSA-N
MW1594.72 g/mol
LogP14.31
Rot. Bonds13

About tert-butyl N-[[1-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;tert-butyl 5-[6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]oxyindole-1-carboxylate;[1-[7-(1H-indol-5-yloxy)-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-yl]methanamine

tert-butyl N-[[1-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;tert-butyl 5-[6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]oxyindole-1-carboxylate;[1-[7-(1H-indol-5-yloxy)-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-yl]methanamine (PubChem CID 157436140) has the molecular formula C78H104IN19O10 and a molecular weight of 1594.72 g/mol. Its IUPAC name is tert-butyl N-[[1-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;tert-butyl 5-[6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]oxyindole-1-carboxylate;[1-[7-(1H-indol-5-yloxy)-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-yl]methanamine.

Molecular Properties

Compound Nametert-butyl N-[[1-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;tert-butyl 5-[6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]oxyindole-1-carboxylate;[1-[7-(1H-indol-5-yloxy)-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-yl]methanamine
PubChem CID157436140
Molecular FormulaC78H104IN19O10
Molecular Weight1594.72 g/mol
Exact Mass1593.73
IUPAC Nametert-butyl N-[[1-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;tert-butyl 5-[6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]oxyindole-1-carboxylate;[1-[7-(1H-indol-5-yloxy)-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-yl]methanamine
SMILESCC1(CN)CCN(c2cnc3c(n2)CN=C3Oc2ccc3[nH]ccc3c2)CC1.CC1(CNC(=O)OC(C)(C)C)CCN(c2cnc3c(I)nn(C4CCCCO4)c3n2)CC1.CC1(CNC(=O)OC(C)(C)C)CCN(c2cnc3c(Oc4ccc5c(ccn5C(=O)OC(C)(C)C)c4)nn(C4CCCCO4)c3n2)CC1
InChIInChI=1S/C35H47N7O6.C22H33IN6O3.C21H24N6O/c1-33(2,3)47-31(43)37-22-35(7)14-17-40(18-15-35)26-21-36-28-29(38-26)42(27-10-8-9-19-45-27)39-30(28)46-24-11-12-25-23(20-24)13-16-41(25)32(44)48-34(4,5)6;1-21(2,3)32-20(30)25-14-22(4)8-10-28(11-9-22)15-13-24-17-18(23)27-29(19(17)26-15)16-7-5-6-12-31-16;1-21(13-22)5-8-27(9-6-21)18-12-24-19-17(26-18)11-25-20(19)28-15-2-3-16-14(10-15)4-7-23-16/h11-13,16,20-21,27H,8-10,14-15,17-19,22H2,1-7H3,(H,37,43);13,16H,5-12,14H2,1-4H3,(H,25,30);2-4,7,10,12,23H,5-6,8-9,11,13,22H2,1H3
InChIKeyBRCVGWQWGRSHNZ-UHFFFAOYSA-N
XLogP14.31
TPSA321.68 Ų
H-Bond Donors4
H-Bond Acceptors26
Rotatable Bonds13
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001594.72
LogP ≤ 514.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze tert-butyl N-[[1-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;tert-butyl 5-[6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]oxyindole-1-carboxylate;[1-[7-(1H-indol-5-yloxy)-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-yl]methanamine with MolForge

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Related Compounds

[1-[3-(1H-indol-5-yloxy)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methanamine
CID 135388448
2-[4-amino-1-[2-[4-[[2-[4-amino-1-[1-[[2-[4-amino-1-[1-[[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-6-fluoro-1H-indol-5-yl]oxy]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-4-fluoro-1H-indol-5-yl]oxy]propan-2-yl]pyrazolo[4,3-c]pyridin-3-yl]-1H-indol-5-yl]oxy]-2-methylimidazol-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol
CID 123808231
[2-[5-(difluoromethoxy)-1-[(4-methylmorpholin-2-yl)methyl]indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-tert-butylcarbamate
CID 126597644
[2-[5-(difluoromethoxy)-1-(3-morpholin-4-ylpropyl)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-tert-butylcarbamate
CID 126597675
[2-[1-[(4-benzylmorpholin-2-yl)methyl]-5-(difluoromethoxy)indazol-3-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-tert-butylcarbamate
CID 126597810
3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridine
CID 136945850
3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridine
CID 137039421
3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridine
CID 137057129
5-[6-(methylaminomethyl)pyrimidin-4-yl]oxy-N-[5-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]indole-1-carboxamide;5-[6-(methylaminomethyl)pyrimidin-4-yl]oxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]indole-1-carboxamide
CID 137374910
tert-butyl N-[6-fluoro-2,4-bis(pyrazolo[1,5-a]pyrimidin-6-yloxy)-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate
CID 140686895
4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[2-[1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yloxy]propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazine
CID 142781625
tert-butyl N-methyl-N-[[6-[1-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methyl]carbamate;5-[6-(methylaminomethyl)pyrimidin-4-yl]oxy-N-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]indole-1-carboxamide
CID 157948441

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;tert-butyl 5-[6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]oxyindole-1-carboxylate;[1-[7-(1H-indol-5-yloxy)-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-yl]methanamine?
The IUPAC name of tert-butyl N-[[1-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;tert-butyl 5-[6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]oxyindole-1-carboxylate;[1-[7-(1H-indol-5-yloxy)-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-yl]methanamine (CID 157436140) is tert-butyl N-[[1-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;tert-butyl 5-[6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]oxyindole-1-carboxylate;[1-[7-(1H-indol-5-yloxy)-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-yl]methanamine.
What is the SMILES notation for tert-butyl N-[[1-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;tert-butyl 5-[6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]oxyindole-1-carboxylate;[1-[7-(1H-indol-5-yloxy)-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-yl]methanamine?
The canonical SMILES for tert-butyl N-[[1-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;tert-butyl 5-[6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]oxyindole-1-carboxylate;[1-[7-(1H-indol-5-yloxy)-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-yl]methanamine is CC1(CN)CCN(c2cnc3c(n2)CN=C3Oc2ccc3[nH]ccc3c2)CC1.CC1(CNC(=O)OC(C)(C)C)CCN(c2cnc3c(I)nn(C4CCCCO4)c3n2)CC1.CC1(CNC(=O)OC(C)(C)C)CCN(c2cnc3c(Oc4ccc5c(ccn5C(=O)OC(C)(C)C)c4)nn(C4CCCCO4)c3n2)CC1.
What is the InChIKey of tert-butyl N-[[1-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;tert-butyl 5-[6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]oxyindole-1-carboxylate;[1-[7-(1H-indol-5-yloxy)-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-yl]methanamine?
The InChIKey is BRCVGWQWGRSHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N7O6.C22H33IN6O3.C21H24N6O/c1-33(2,3)47-31(43)37-22-35(7)14-17-40(18-15-35)26-21-36-28-29(38-26)42(27-10-8-9-19-45-27)39-30(28)46-24-11-12-25-23(20-24)13-16-41(25)32(44)48-34(4,5)6;1-21(2,3)32-20(30)25-14-22(4)8-10-28(11-9-22)15-13-24-17-18(23)27-29(19(17)26-15)16-7-5-6-12-31-16;1-21(13-22)5-8-27(9-6-21)18-12-24-19-17(26-18)11-25-20(19)28-15-2-3-16-14(10-15)4-7-23-16/h11-13,16,20-21,27H,8-10,14-15,17-19,22H2,1-7H3,(H,37,43);13,16H,5-12,14H2,1-4H3,(H,25,30);2-4,7,10,12,23H,5-6,8-9,11,13,22H2,1H3.
What are the key properties of tert-butyl N-[[1-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;tert-butyl 5-[6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]oxyindole-1-carboxylate;[1-[7-(1H-indol-5-yloxy)-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-yl]methanamine?
tert-butyl N-[[1-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;tert-butyl 5-[6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]oxyindole-1-carboxylate;[1-[7-(1H-indol-5-yloxy)-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-yl]methanamine has a molecular weight of 1594.72 g/mol, XLogP of 14.31, 13 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;tert-butyl 5-[6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]oxyindole-1-carboxylate;[1-[7-(1H-indol-5-yloxy)-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-yl]methanamine is sourced from PubChem (CID 157436140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).