tert-butyl N-[(1S)-1'-[3-[(2,3-dichloro-4-pyridinyl)amino]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate

C33H38Cl2N8O3 — CID 139512100

About tert-butyl N-[(1S)-1'-[3-[(2,3-dichloro-4-pyridinyl)amino]-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-[(2,3-dichloro-4-pyridinyl)amino]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate (PubChem CID 139512100) has the molecular formula C33H38Cl2N8O3 and a molecular weight of 665.63 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1'-[3-[(2,3-dichloro-4-pyridinyl)amino]-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-[(2,3-dichloro-4-pyridinyl)amino]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate
• PubChem CID: 139512100
• Molecular Formula: C33H38Cl2N8O3
• Molecular Weight: 665.63 g/mol
• Exact Mass: 664.24
• IUPAC Name: tert-butyl N-[(1S)-1'-[3-[(2,3-dichloro-4-pyridinyl)amino]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H]1c2ccccc2CC12CCN(c1cnc3c(Nc4ccnc(Cl)c4Cl)nn(C4CCCCO4)c3n1)CC2
• InChI: InChI=1S/C33H38Cl2N8O3/c1-32(2,3)46-31(44)40-27-21-9-5-4-8-20(21)18-33(27)12-15-42(16-13-33)23-19-37-26-29(38-22-11-14-36-28(35)25(22)34)41-43(30(26)39-23)24-10-6-7-17-45-24/h4-5,8-9,11,14,19,24,27H,6-7,10,12-13,15-18H2,1-3H3,(H,40,44)(H,36,38,41)/t24?,27-/m1/s1
• InChIKey: BTNADQJCBWBMOY-LFHRXCRSSA-N
• XLogP: 7.38
• TPSA: 119.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.63
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	2
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-[(2,3-dichloro-4-pyridinyl)amino]-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-[(2,3-dichloro-4-pyridinyl)amino]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate (CID 139512100) is tert-butyl N-[(1S)-1'-[3-[(2,3-dichloro-4-pyridinyl)amino]-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-[(2,3-dichloro-4-pyridinyl)amino]-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-[(2,3-dichloro-4-pyridinyl)amino]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1c2ccccc2CC12CCN(c1cnc3c(Nc4ccnc(Cl)c4Cl)nn(C4CCCCO4)c3n1)CC2.

What is the InChIKey of tert-butyl N-[(1S)-1'-[3-[(2,3-dichloro-4-pyridinyl)amino]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate?

The InChIKey is BTNADQJCBWBMOY-LFHRXCRSSA-N. The full InChI is InChI=1S/C33H38Cl2N8O3/c1-32(2,3)46-31(44)40-27-21-9-5-4-8-20(21)18-33(27)12-15-42(16-13-33)23-19-37-26-29(38-22-11-14-36-28(35)25(22)34)41-43(30(26)39-23)24-10-6-7-17-45-24/h4-5,8-9,11,14,19,24,27H,6-7,10,12-13,15-18H2,1-3H3,(H,40,44)(H,36,38,41)/t24?,27-/m1/s1.

What are the key properties of tert-butyl N-[(1S)-1'-[3-[(2,3-dichloro-4-pyridinyl)amino]-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-[(2,3-dichloro-4-pyridinyl)amino]-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 665.63 g/mol, XLogP of 7.38, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-1'-[3-[(2,3-dichloro-4-pyridinyl)amino]-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 139512100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).