N-[3-fluoro-5-[3-methyl-4-[1-[5-[(2E,4E)-5-(3-methylbut-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]ethenylamino]-2-pyridinyl]phenyl]-N',N'-dimethylethane-1,2-diamine

C36H43FN8 — CID 145033933

About N-[3-fluoro-5-[3-methyl-4-[1-[5-[(2E,4E)-5-(3-methylbut-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]ethenylamino]-2-pyridinyl]phenyl]-N',N'-dimethylethane-1,2-diamine

N-[3-fluoro-5-[3-methyl-4-[1-[5-[(2E,4E)-5-(3-methylbut-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]ethenylamino]-2-pyridinyl]phenyl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 145033933) has the molecular formula C36H43FN8 and a molecular weight of 606.79 g/mol. Its IUPAC name is N-[3-fluoro-5-[3-methyl-4-[1-[5-[(2E,4E)-5-(3-methylbut-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]ethenylamino]-2-pyridinyl]phenyl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

• Compound Name: N-[3-fluoro-5-[3-methyl-4-[1-[5-[(2E,4E)-5-(3-methylbut-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]ethenylamino]-2-pyridinyl]phenyl]-N',N'-dimethylethane-1,2-diamine
• PubChem CID: 145033933
• Molecular Formula: C36H43FN8
• Molecular Weight: 606.79 g/mol
• Exact Mass: 606.36
• IUPAC Name: N-[3-fluoro-5-[3-methyl-4-[1-[5-[(2E,4E)-5-(3-methylbut-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]ethenylamino]-2-pyridinyl]phenyl]-N',N'-dimethylethane-1,2-diamine
• SMILES: C=C/C(=C\C(=C/C)c1cc2c(C(=C)Nc3ccnc(-c4cc(F)cc(NCCN(C)C)c4)c3C)n[nH]c2cn1)NC(=C)C(C)C
• InChI: InChI=1S/C36H43FN8/c1-10-26(17-29(11-2)41-24(6)22(3)4)33-20-31-34(21-40-33)43-44-36(31)25(7)42-32-12-13-39-35(23(32)5)27-16-28(37)19-30(18-27)38-14-15-45(8)9/h10-13,16-22,38,41H,2,6-7,14-15H2,1,3-5,8-9H3,(H,39,42)(H,43,44)/b26-10+,29-17+
• InChIKey: RAZQSUUGCQNJNN-XTPZUYKQSA-N
• XLogP: 7.76
• TPSA: 93.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.79
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-5-[3-methyl-4-[1-[5-[(2E,4E)-5-(3-methylbut-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]ethenylamino]-2-pyridinyl]phenyl]-N',N'-dimethylethane-1,2-diamine?

The IUPAC name of N-[3-fluoro-5-[3-methyl-4-[1-[5-[(2E,4E)-5-(3-methylbut-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]ethenylamino]-2-pyridinyl]phenyl]-N',N'-dimethylethane-1,2-diamine (CID 145033933) is N-[3-fluoro-5-[3-methyl-4-[1-[5-[(2E,4E)-5-(3-methylbut-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]ethenylamino]-2-pyridinyl]phenyl]-N',N'-dimethylethane-1,2-diamine.

What is the SMILES notation for N-[3-fluoro-5-[3-methyl-4-[1-[5-[(2E,4E)-5-(3-methylbut-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]ethenylamino]-2-pyridinyl]phenyl]-N',N'-dimethylethane-1,2-diamine?

The canonical SMILES for N-[3-fluoro-5-[3-methyl-4-[1-[5-[(2E,4E)-5-(3-methylbut-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]ethenylamino]-2-pyridinyl]phenyl]-N',N'-dimethylethane-1,2-diamine is C=C/C(=C\C(=C/C)c1cc2c(C(=C)Nc3ccnc(-c4cc(F)cc(NCCN(C)C)c4)c3C)n[nH]c2cn1)NC(=C)C(C)C.

What is the InChIKey of N-[3-fluoro-5-[3-methyl-4-[1-[5-[(2E,4E)-5-(3-methylbut-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]ethenylamino]-2-pyridinyl]phenyl]-N',N'-dimethylethane-1,2-diamine?

The InChIKey is RAZQSUUGCQNJNN-XTPZUYKQSA-N. The full InChI is InChI=1S/C36H43FN8/c1-10-26(17-29(11-2)41-24(6)22(3)4)33-20-31-34(21-40-33)43-44-36(31)25(7)42-32-12-13-39-35(23(32)5)27-16-28(37)19-30(18-27)38-14-15-45(8)9/h10-13,16-22,38,41H,2,6-7,14-15H2,1,3-5,8-9H3,(H,39,42)(H,43,44)/b26-10+,29-17+.

What are the key properties of N-[3-fluoro-5-[3-methyl-4-[1-[5-[(2E,4E)-5-(3-methylbut-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]ethenylamino]-2-pyridinyl]phenyl]-N',N'-dimethylethane-1,2-diamine?

N-[3-fluoro-5-[3-methyl-4-[1-[5-[(2E,4E)-5-(3-methylbut-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]ethenylamino]-2-pyridinyl]phenyl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 606.79 g/mol, XLogP of 7.76, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-5-[3-methyl-4-[1-[5-[(2E,4E)-5-(3-methylbut-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]ethenylamino]-2-pyridinyl]phenyl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 145033933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).