5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-pent-1-en-2-ylpyridin-3-amine

C33H33FN8S — CID 145247187

About 5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-pent-1-en-2-ylpyridin-3-amine

5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-pent-1-en-2-ylpyridin-3-amine (PubChem CID 145247187) has the molecular formula C33H33FN8S and a molecular weight of 592.75 g/mol. Its IUPAC name is 5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-pent-1-en-2-ylpyridin-3-amine.

Molecular Properties

• Compound Name: 5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-pent-1-en-2-ylpyridin-3-amine
• PubChem CID: 145247187
• Molecular Formula: C33H33FN8S
• Molecular Weight: 592.75 g/mol
• Exact Mass: 592.25
• IUPAC Name: 5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-pent-1-en-2-ylpyridin-3-amine
• SMILES: C=C(CCC)Nc1cncc(-c2cnc3n[nH]c(-c4cc5c(-c6cc(F)cc(CNS(=C)(=C)C)c6)cncc5[nH]4)c3c2)c1
• InChI: InChI=1S/C33H33FN8S/c1-6-7-20(2)39-26-11-23(15-35-17-26)24-12-28-32(41-42-33(28)37-16-24)30-13-27-29(18-36-19-31(27)40-30)22-8-21(9-25(34)10-22)14-38-43(3,4)5/h8-13,15-19,38-40H,2-4,6-7,14H2,1,5H3,(H,37,41,42)
• InChIKey: SXMRNJNNTSUEQU-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 107.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.75
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-pent-1-en-2-ylpyridin-3-amine (CID 145247187) is 5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-pent-1-en-2-ylpyridin-3-amine.

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

The canonical SMILES for 5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-pent-1-en-2-ylpyridin-3-amine is C=C(CCC)Nc1cncc(-c2cnc3n[nH]c(-c4cc5c(-c6cc(F)cc(CNS(=C)(=C)C)c6)cncc5[nH]4)c3c2)c1.

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

The InChIKey is SXMRNJNNTSUEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN8S/c1-6-7-20(2)39-26-11-23(15-35-17-26)24-12-28-32(41-42-33(28)37-16-24)30-13-27-29(18-36-19-31(27)40-30)22-8-21(9-25(34)10-22)14-38-43(3,4)5/h8-13,15-19,38-40H,2-4,6-7,14H2,1,5H3,(H,37,41,42).

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

5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-pent-1-en-2-ylpyridin-3-amine has a molecular weight of 592.75 g/mol, XLogP of 7.40, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-pent-1-en-2-ylpyridin-3-amine is sourced from PubChem (CID 145247187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).