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

C34H41ClN8O3 — CID 155774305

About 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-[(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 (PubChem CID 155774305) has the molecular formula C34H41ClN8O3 and a molecular weight of 645.21 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 155774305
• Molecular Formula: C34H41ClN8O3
• Molecular Weight: 645.21 g/mol
• Exact Mass: 644.30
• IUPAC Name: 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
• SMILES: CN(c1ccnc(Cl)c1)c1nn(C2CCCCO2)c2nc(N3CCC4(CC3)Cc3ccccc3[C@H]4NC(=O)OC(C)(C)C)cnc12
• InChI: InChI=1S/C34H41ClN8O3/c1-33(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/h5-6,9-10,12,15,19,21,27,29H,7-8,11,13-14,16-18,20H2,1-4H3,(H,39,44)/t27?,29-/m1/s1
• InChIKey: LKTMTMCSHFTVPA-ZBAATNBSSA-N
• XLogP: 6.75
• TPSA: 110.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.21
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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 (CID 155774305) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CN(c1ccnc(Cl)c1)c1nn(C2CCCCO2)c2nc(N3CCC4(CC3)Cc3ccccc3[C@H]4NC(=O)OC(C)(C)C)cnc12.

What is the InChIKey of 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?

The InChIKey is LKTMTMCSHFTVPA-ZBAATNBSSA-N. The full InChI is InChI=1S/C34H41ClN8O3/c1-33(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/h5-6,9-10,12,15,19,21,27,29H,7-8,11,13-14,16-18,20H2,1-4H3,(H,39,44)/t27?,29-/m1/s1.

What are the key properties of 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-[(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 has a molecular weight of 645.21 g/mol, XLogP of 6.75, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 155774305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).