N-[3-fluoro-5-[(1Z)-1-[5-methyl-2-(5-pyrazin-2-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-imidazol-4-yl]buta-1,3-dienyl]phenyl]-N',N'-dimethylethane-1,2-diamine

C28H28FN9 — CID 145038411

About N-[3-fluoro-5-[(1Z)-1-[5-methyl-2-(5-pyrazin-2-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-imidazol-4-yl]buta-1,3-dienyl]phenyl]-N',N'-dimethylethane-1,2-diamine

N-[3-fluoro-5-[(1Z)-1-[5-methyl-2-(5-pyrazin-2-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-imidazol-4-yl]buta-1,3-dienyl]phenyl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 145038411) has the molecular formula C28H28FN9 and a molecular weight of 509.59 g/mol. Its IUPAC name is N-[3-fluoro-5-[(1Z)-1-[5-methyl-2-(5-pyrazin-2-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-imidazol-4-yl]buta-1,3-dienyl]phenyl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

• Compound Name: N-[3-fluoro-5-[(1Z)-1-[5-methyl-2-(5-pyrazin-2-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-imidazol-4-yl]buta-1,3-dienyl]phenyl]-N',N'-dimethylethane-1,2-diamine
• PubChem CID: 145038411
• Molecular Formula: C28H28FN9
• Molecular Weight: 509.59 g/mol
• Exact Mass: 509.25
• IUPAC Name: N-[3-fluoro-5-[(1Z)-1-[5-methyl-2-(5-pyrazin-2-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-imidazol-4-yl]buta-1,3-dienyl]phenyl]-N',N'-dimethylethane-1,2-diamine
• SMILES: C=C/C=C(/c1cc(F)cc(NCCN(C)C)c1)c1nc(-c2[nH]nc3ncc(-c4cnccn4)cc23)[nH]c1C
• InChI: InChI=1S/C28H28FN9/c1-5-6-22(18-11-20(29)14-21(12-18)31-9-10-38(3)4)25-17(2)34-28(35-25)26-23-13-19(15-33-27(23)37-36-26)24-16-30-7-8-32-24/h5-8,11-16,31H,1,9-10H2,2-4H3,(H,34,35)(H,33,36,37)/b22-6-
• InChIKey: WMLCPXFLYMGCHD-HCDFXORVSA-N
• XLogP: 4.84
• TPSA: 111.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.59
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	3
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-[(1Z)-1-[5-methyl-2-(5-pyrazin-2-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-imidazol-4-yl]buta-1,3-dienyl]phenyl]-N',N'-dimethylethane-1,2-diamine?

The IUPAC name of N-[3-fluoro-5-[(1Z)-1-[5-methyl-2-(5-pyrazin-2-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-imidazol-4-yl]buta-1,3-dienyl]phenyl]-N',N'-dimethylethane-1,2-diamine (CID 145038411) is N-[3-fluoro-5-[(1Z)-1-[5-methyl-2-(5-pyrazin-2-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-imidazol-4-yl]buta-1,3-dienyl]phenyl]-N',N'-dimethylethane-1,2-diamine.

What is the SMILES notation for N-[3-fluoro-5-[(1Z)-1-[5-methyl-2-(5-pyrazin-2-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-imidazol-4-yl]buta-1,3-dienyl]phenyl]-N',N'-dimethylethane-1,2-diamine?

The canonical SMILES for N-[3-fluoro-5-[(1Z)-1-[5-methyl-2-(5-pyrazin-2-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-imidazol-4-yl]buta-1,3-dienyl]phenyl]-N',N'-dimethylethane-1,2-diamine is C=C/C=C(/c1cc(F)cc(NCCN(C)C)c1)c1nc(-c2[nH]nc3ncc(-c4cnccn4)cc23)[nH]c1C.

What is the InChIKey of N-[3-fluoro-5-[(1Z)-1-[5-methyl-2-(5-pyrazin-2-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-imidazol-4-yl]buta-1,3-dienyl]phenyl]-N',N'-dimethylethane-1,2-diamine?

The InChIKey is WMLCPXFLYMGCHD-HCDFXORVSA-N. The full InChI is InChI=1S/C28H28FN9/c1-5-6-22(18-11-20(29)14-21(12-18)31-9-10-38(3)4)25-17(2)34-28(35-25)26-23-13-19(15-33-27(23)37-36-26)24-16-30-7-8-32-24/h5-8,11-16,31H,1,9-10H2,2-4H3,(H,34,35)(H,33,36,37)/b22-6-.

What are the key properties of N-[3-fluoro-5-[(1Z)-1-[5-methyl-2-(5-pyrazin-2-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-imidazol-4-yl]buta-1,3-dienyl]phenyl]-N',N'-dimethylethane-1,2-diamine?

N-[3-fluoro-5-[(1Z)-1-[5-methyl-2-(5-pyrazin-2-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-imidazol-4-yl]buta-1,3-dienyl]phenyl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 509.59 g/mol, XLogP of 4.84, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-5-[(1Z)-1-[5-methyl-2-(5-pyrazin-2-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-imidazol-4-yl]buta-1,3-dienyl]phenyl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 145038411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).