N-[3-fluoro-5-[(1Z)-1-[2-methyl-5-[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]-1H-pyrrol-3-yl]buta-1,3-dienyl]phenyl]-N',N'-dimethylethane-1,2-diamine

C37H44FN7 — CID 145246863

About N-[3-fluoro-5-[(1Z)-1-[2-methyl-5-[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]-1H-pyrrol-3-yl]buta-1,3-dienyl]phenyl]-N',N'-dimethylethane-1,2-diamine

N-[3-fluoro-5-[(1Z)-1-[2-methyl-5-[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]-1H-pyrrol-3-yl]buta-1,3-dienyl]phenyl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 145246863) has the molecular formula C37H44FN7 and a molecular weight of 605.81 g/mol. Its IUPAC name is N-[3-fluoro-5-[(1Z)-1-[2-methyl-5-[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]-1H-pyrrol-3-yl]buta-1,3-dienyl]phenyl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

• Compound Name: N-[3-fluoro-5-[(1Z)-1-[2-methyl-5-[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]-1H-pyrrol-3-yl]buta-1,3-dienyl]phenyl]-N',N'-dimethylethane-1,2-diamine
• PubChem CID: 145246863
• Molecular Formula: C37H44FN7
• Molecular Weight: 605.81 g/mol
• Exact Mass: 605.36
• IUPAC Name: N-[3-fluoro-5-[(1Z)-1-[2-methyl-5-[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]-1H-pyrrol-3-yl]buta-1,3-dienyl]phenyl]-N',N'-dimethylethane-1,2-diamine
• SMILES: C=C/C=C(/c1cc(F)cc(NCCN(C)C)c1)c1cc(-c2n[nH]c3cnc(C(/C=C(\C=C)NC(=C)C(C)C)=C/C)cc23)[nH]c1C
• InChI: InChI=1S/C37H44FN7/c1-10-13-31(27-16-28(38)19-30(18-27)39-14-15-45(8)9)32-20-35(42-25(32)7)37-33-21-34(40-22-36(33)43-44-37)26(11-2)17-29(12-3)41-24(6)23(4)5/h10-13,16-23,39,41-42H,1,3,6,14-15H2,2,4-5,7-9H3,(H,43,44)/b26-11+,29-17+,31-13-
• InChIKey: KMNBFDNXFAHIJY-JFWVYIKDSA-N
• XLogP: 8.22
• TPSA: 84.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.81
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-5-[(1Z)-1-[2-methyl-5-[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]-1H-pyrrol-3-yl]buta-1,3-dienyl]phenyl]-N',N'-dimethylethane-1,2-diamine?

The IUPAC name of N-[3-fluoro-5-[(1Z)-1-[2-methyl-5-[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]-1H-pyrrol-3-yl]buta-1,3-dienyl]phenyl]-N',N'-dimethylethane-1,2-diamine (CID 145246863) is N-[3-fluoro-5-[(1Z)-1-[2-methyl-5-[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]-1H-pyrrol-3-yl]buta-1,3-dienyl]phenyl]-N',N'-dimethylethane-1,2-diamine.

What is the SMILES notation for N-[3-fluoro-5-[(1Z)-1-[2-methyl-5-[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]-1H-pyrrol-3-yl]buta-1,3-dienyl]phenyl]-N',N'-dimethylethane-1,2-diamine?

The canonical SMILES for N-[3-fluoro-5-[(1Z)-1-[2-methyl-5-[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]-1H-pyrrol-3-yl]buta-1,3-dienyl]phenyl]-N',N'-dimethylethane-1,2-diamine is C=C/C=C(/c1cc(F)cc(NCCN(C)C)c1)c1cc(-c2n[nH]c3cnc(C(/C=C(\C=C)NC(=C)C(C)C)=C/C)cc23)[nH]c1C.

What is the InChIKey of N-[3-fluoro-5-[(1Z)-1-[2-methyl-5-[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]-1H-pyrrol-3-yl]buta-1,3-dienyl]phenyl]-N',N'-dimethylethane-1,2-diamine?

The InChIKey is KMNBFDNXFAHIJY-JFWVYIKDSA-N. The full InChI is InChI=1S/C37H44FN7/c1-10-13-31(27-16-28(38)19-30(18-27)39-14-15-45(8)9)32-20-35(42-25(32)7)37-33-21-34(40-22-36(33)43-44-37)26(11-2)17-29(12-3)41-24(6)23(4)5/h10-13,16-23,39,41-42H,1,3,6,14-15H2,2,4-5,7-9H3,(H,43,44)/b26-11+,29-17+,31-13-.

What are the key properties of N-[3-fluoro-5-[(1Z)-1-[2-methyl-5-[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]-1H-pyrrol-3-yl]buta-1,3-dienyl]phenyl]-N',N'-dimethylethane-1,2-diamine?

N-[3-fluoro-5-[(1Z)-1-[2-methyl-5-[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]-1H-pyrrol-3-yl]buta-1,3-dienyl]phenyl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 605.81 g/mol, XLogP of 8.22, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-5-[(1Z)-1-[2-methyl-5-[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]-1H-pyrrol-3-yl]buta-1,3-dienyl]phenyl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 145246863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).