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

C34H35FN8S — CID 145249525

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

N-(3,3-dimethylbut-1-en-2-yl)-5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine (PubChem CID 145249525) has the molecular formula C34H35FN8S and a molecular weight of 606.78 g/mol. Its IUPAC name is N-(3,3-dimethylbut-1-en-2-yl)-5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine.

Molecular Properties

• Compound Name: N-(3,3-dimethylbut-1-en-2-yl)-5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine
• PubChem CID: 145249525
• Molecular Formula: C34H35FN8S
• Molecular Weight: 606.78 g/mol
• Exact Mass: 606.27
• IUPAC Name: N-(3,3-dimethylbut-1-en-2-yl)-5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine
• SMILES: C=C(Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cc(F)cc(CNS(=C)(=C)C)c6)cccc5[nH]4)c3n2)c1)C(C)(C)C
• InChI: InChI=1S/C34H35FN8S/c1-20(34(2,3)4)38-25-16-23(18-36-19-25)27-11-12-29-31(39-27)32(43-42-29)33-40-28-10-8-9-26(30(28)41-33)22-13-21(14-24(35)15-22)17-37-44(5,6)7/h8-16,18-19,37-38H,1,5-6,17H2,2-4,7H3,(H,40,41)(H,42,43)
• InChIKey: UNGYKHJLQMYPPP-UHFFFAOYSA-N
• XLogP: 7.64
• TPSA: 107.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.78
LogP ≤ 5	7.64
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 N-(3,3-dimethylbut-1-en-2-yl)-5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine?

The IUPAC name of N-(3,3-dimethylbut-1-en-2-yl)-5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine (CID 145249525) is N-(3,3-dimethylbut-1-en-2-yl)-5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine.

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

The canonical SMILES for N-(3,3-dimethylbut-1-en-2-yl)-5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine is C=C(Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cc(F)cc(CNS(=C)(=C)C)c6)cccc5[nH]4)c3n2)c1)C(C)(C)C.

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

The InChIKey is UNGYKHJLQMYPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FN8S/c1-20(34(2,3)4)38-25-16-23(18-36-19-25)27-11-12-29-31(39-27)32(43-42-29)33-40-28-10-8-9-26(30(28)41-33)22-13-21(14-24(35)15-22)17-37-44(5,6)7/h8-16,18-19,37-38H,1,5-6,17H2,2-4,7H3,(H,40,41)(H,42,43).

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

N-(3,3-dimethylbut-1-en-2-yl)-5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine has a molecular weight of 606.78 g/mol, XLogP of 7.64, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,3-dimethylbut-1-en-2-yl)-5-[3-[4-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine is sourced from PubChem (CID 145249525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).