N-(1-cyclobutylethenyl)-5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine

C35H34FN7S — CID 145245673

About N-(1-cyclobutylethenyl)-5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine

N-(1-cyclobutylethenyl)-5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine (PubChem CID 145245673) has the molecular formula C35H34FN7S and a molecular weight of 603.77 g/mol. Its IUPAC name is N-(1-cyclobutylethenyl)-5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine.

Molecular Properties

• Compound Name: N-(1-cyclobutylethenyl)-5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine
• PubChem CID: 145245673
• Molecular Formula: C35H34FN7S
• Molecular Weight: 603.77 g/mol
• Exact Mass: 603.26
• IUPAC Name: N-(1-cyclobutylethenyl)-5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine
• SMILES: C=C(Nc1cncc(-c2cnc3n[nH]c(-c4cc5c(-c6cc(F)cc(CNS(=C)(=C)C)c6)cccc5[nH]4)c3c2)c1)C1CCC1
• InChI: InChI=1S/C35H34FN7S/c1-21(23-7-5-8-23)40-28-14-25(18-37-20-28)26-15-31-34(42-43-35(31)38-19-26)33-16-30-29(9-6-10-32(30)41-33)24-11-22(12-27(36)13-24)17-39-44(2,3)4/h6,9-16,18-20,23,39-41H,1-3,5,7-8,17H2,4H3,(H,38,42,43)
• InChIKey: JRBAJZNDWQQBPD-UHFFFAOYSA-N
• XLogP: 8.00
• TPSA: 94.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.77
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1-cyclobutylethenyl)-5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine?

The IUPAC name of N-(1-cyclobutylethenyl)-5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine (CID 145245673) is N-(1-cyclobutylethenyl)-5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine.

What is the SMILES notation for N-(1-cyclobutylethenyl)-5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine?

The canonical SMILES for N-(1-cyclobutylethenyl)-5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine is C=C(Nc1cncc(-c2cnc3n[nH]c(-c4cc5c(-c6cc(F)cc(CNS(=C)(=C)C)c6)cccc5[nH]4)c3c2)c1)C1CCC1.

What is the InChIKey of N-(1-cyclobutylethenyl)-5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine?

The InChIKey is JRBAJZNDWQQBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34FN7S/c1-21(23-7-5-8-23)40-28-14-25(18-37-20-28)26-15-31-34(42-43-35(31)38-19-26)33-16-30-29(9-6-10-32(30)41-33)24-11-22(12-27(36)13-24)17-39-44(2,3)4/h6,9-16,18-20,23,39-41H,1-3,5,7-8,17H2,4H3,(H,38,42,43).

What are the key properties of N-(1-cyclobutylethenyl)-5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine?

N-(1-cyclobutylethenyl)-5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine has a molecular weight of 603.77 g/mol, XLogP of 8.00, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-cyclobutylethenyl)-5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine is sourced from PubChem (CID 145245673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).