tert-butyl N-[(1S)-1'-[3-[[2-(benzhydrylideneamino)-4-pyridinyl]-methylamino]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[3-[(2-chloro-4-pyridinyl)-methylamino]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;2-chloro-N-methylpyridin-4-amine

C115H134Cl2IN25O9 — CID 158370697

About tert-butyl N-[(1S)-1'-[3-[[2-(benzhydrylideneamino)-4-pyridinyl]-methylamino]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[3-[(2-chloro-4-pyridinyl)-methylamino]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;2-chloro-N-methylpyridin-4-amine

tert-butyl N-[(1S)-1'-[3-[[2-(benzhydrylideneamino)-4-pyridinyl]-methylamino]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[3-[(2-chloro-4-pyridinyl)-methylamino]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;2-chloro-N-methylpyridin-4-amine (PubChem CID 158370697) has the molecular formula C115H134Cl2IN25O9 and a molecular weight of 2208.31 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1'-[3-[[2-(benzhydrylideneamino)-4-pyridinyl]-methylamino]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[3-[(2-chloro-4-pyridinyl)-methylamino]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;2-chloro-N-methylpyridin-4-amine.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-1'-[3-[[2-(benzhydrylideneamino)-4-pyridinyl]-methylamino]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[3-[(2-chloro-4-pyridinyl)-methylamino]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;2-chloro-N-methylpyridin-4-amine
• PubChem CID: 158370697
• Molecular Formula: C115H134Cl2IN25O9
• Molecular Weight: 2208.31 g/mol
• Exact Mass: 2205.92
• IUPAC Name: tert-butyl N-[(1S)-1'-[3-[[2-(benzhydrylideneamino)-4-pyridinyl]-methylamino]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[3-[(2-chloro-4-pyridinyl)-methylamino]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;2-chloro-N-methylpyridin-4-amine
• SMILES: CC(C)(C)OC(=O)N[C@@H]1c2ccccc2CC12CCN(c1cnc3c(I)nn(C4CCCCO4)c3n1)CC2.CN(c1ccnc(Cl)c1)c1nn(C2CCCCO2)c2nc(N3CCC4(CC3)Cc3ccccc3[C@H]4NC(=O)OC(C)(C)C)cnc12.CN(c1ccnc(N=C(c2ccccc2)c2ccccc2)c1)c1nn(C2CCCCO2)c2nc(N3CCC4(CC3)Cc3ccccc3[C@H]4NC(=O)OC(C)(C)C)cnc12.CNc1ccnc(Cl)c1
• InChI: InChI=1S/C47H51N9O3.C34H41ClN8O3.C28H35IN6O3.C6H7ClN2/c1-46(2,3)59-45(57)52-42-36-20-12-11-19-34(36)30-47(42)23-26-55(27-24-47)38-31-49-41-43(51-38)56(39-21-13-14-28-58-39)53-44(41)54(4)35-22-25-48-37(29-35)50-40(32-15-7-5-8-16-32)33-17-9-6-10-18-33;1-33(2,3)46-32(44)39-29-24-10-6-5-9-22(24)20-34(29)13-16-42(17-14-34)26-21-37-28-30(38-26)43(27-11-7-8-18-45-27)40-31(28)41(4)23-12-15-36-25(35)19-23;1-27(2,3)38-26(36)32-23-19-9-5-4-8-18(19)16-28(23)11-13-34(14-12-28)20-17-30-22-24(29)33-35(25(22)31-20)21-10-6-7-15-37-21;1-8-5-2-3-9-6(7)4-5/h5-12,15-20,22,25,29,31,39,42H,13-14,21,23-24,26-28,30H2,1-4H3,(H,52,57);5-6,9-10,12,15,19,21,27,29H,7-8,11,13-14,16-18,20H2,1-4H3,(H,39,44);4-5,8-9,17,21,23H,6-7,10-16H2,1-3H3,(H,32,36);2-4H,1H3,(H,8,9)/t39?,42-;27?,29-;21?,23-;/m111./s1
• InChIKey: GUOOEKCYWXNCCG-QVRYAWLMSA-N
• XLogP: 23.33
• TPSA: 352.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 31
• Rotatable Bonds: 17
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2208.31
LogP ≤ 5	23.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1'-[3-[[2-(benzhydrylideneamino)-4-pyridinyl]-methylamino]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[3-[(2-chloro-4-pyridinyl)-methylamino]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;2-chloro-N-methylpyridin-4-amine?

The IUPAC name of tert-butyl N-[(1S)-1'-[3-[[2-(benzhydrylideneamino)-4-pyridinyl]-methylamino]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[3-[(2-chloro-4-pyridinyl)-methylamino]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;2-chloro-N-methylpyridin-4-amine (CID 158370697) is tert-butyl N-[(1S)-1'-[3-[[2-(benzhydrylideneamino)-4-pyridinyl]-methylamino]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[3-[(2-chloro-4-pyridinyl)-methylamino]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;2-chloro-N-methylpyridin-4-amine.

What is the SMILES notation for tert-butyl N-[(1S)-1'-[3-[[2-(benzhydrylideneamino)-4-pyridinyl]-methylamino]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[3-[(2-chloro-4-pyridinyl)-methylamino]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;2-chloro-N-methylpyridin-4-amine?

The canonical SMILES for tert-butyl N-[(1S)-1'-[3-[[2-(benzhydrylideneamino)-4-pyridinyl]-methylamino]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[3-[(2-chloro-4-pyridinyl)-methylamino]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;2-chloro-N-methylpyridin-4-amine is CC(C)(C)OC(=O)N[C@@H]1c2ccccc2CC12CCN(c1cnc3c(I)nn(C4CCCCO4)c3n1)CC2.CN(c1ccnc(Cl)c1)c1nn(C2CCCCO2)c2nc(N3CCC4(CC3)Cc3ccccc3[C@H]4NC(=O)OC(C)(C)C)cnc12.CN(c1ccnc(N=C(c2ccccc2)c2ccccc2)c1)c1nn(C2CCCCO2)c2nc(N3CCC4(CC3)Cc3ccccc3[C@H]4NC(=O)OC(C)(C)C)cnc12.CNc1ccnc(Cl)c1.

What is the InChIKey of tert-butyl N-[(1S)-1'-[3-[[2-(benzhydrylideneamino)-4-pyridinyl]-methylamino]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[3-[(2-chloro-4-pyridinyl)-methylamino]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;2-chloro-N-methylpyridin-4-amine?

The InChIKey is GUOOEKCYWXNCCG-QVRYAWLMSA-N. The full InChI is InChI=1S/C47H51N9O3.C34H41ClN8O3.C28H35IN6O3.C6H7ClN2/c1-46(2,3)59-45(57)52-42-36-20-12-11-19-34(36)30-47(42)23-26-55(27-24-47)38-31-49-41-43(51-38)56(39-21-13-14-28-58-39)53-44(41)54(4)35-22-25-48-37(29-35)50-40(32-15-7-5-8-16-32)33-17-9-6-10-18-33;1-33(2,3)46-32(44)39-29-24-10-6-5-9-22(24)20-34(29)13-16-42(17-14-34)26-21-37-28-30(38-26)43(27-11-7-8-18-45-27)40-31(28)41(4)23-12-15-36-25(35)19-23;1-27(2,3)38-26(36)32-23-19-9-5-4-8-18(19)16-28(23)11-13-34(14-12-28)20-17-30-22-24(29)33-35(25(22)31-20)21-10-6-7-15-37-21;1-8-5-2-3-9-6(7)4-5/h5-12,15-20,22,25,29,31,39,42H,13-14,21,23-24,26-28,30H2,1-4H3,(H,52,57);5-6,9-10,12,15,19,21,27,29H,7-8,11,13-14,16-18,20H2,1-4H3,(H,39,44);4-5,8-9,17,21,23H,6-7,10-16H2,1-3H3,(H,32,36);2-4H,1H3,(H,8,9)/t39?,42-;27?,29-;21?,23-;/m111./s1.

What are the key properties of tert-butyl N-[(1S)-1'-[3-[[2-(benzhydrylideneamino)-4-pyridinyl]-methylamino]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[3-[(2-chloro-4-pyridinyl)-methylamino]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;2-chloro-N-methylpyridin-4-amine?

tert-butyl N-[(1S)-1'-[3-[[2-(benzhydrylideneamino)-4-pyridinyl]-methylamino]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[3-[(2-chloro-4-pyridinyl)-methylamino]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;2-chloro-N-methylpyridin-4-amine has a molecular weight of 2208.31 g/mol, XLogP of 23.33, 17 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-1'-[3-[[2-(benzhydrylideneamino)-4-pyridinyl]-methylamino]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[3-[(2-chloro-4-pyridinyl)-methylamino]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-1'-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;2-chloro-N-methylpyridin-4-amine is sourced from PubChem (CID 158370697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).