5-[3-[5-amino-4-[(1E)-1-(furan-3-yl)penta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]-N,N-dimethylpyridin-3-amine

C27H26N6O — CID 145253991

About 5-[3-[5-amino-4-[(1E)-1-(furan-3-yl)penta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]-N,N-dimethylpyridin-3-amine

5-[3-[5-amino-4-[(1E)-1-(furan-3-yl)penta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]-N,N-dimethylpyridin-3-amine (PubChem CID 145253991) has the molecular formula C27H26N6O and a molecular weight of 450.55 g/mol. Its IUPAC name is 5-[3-[5-amino-4-[(1E)-1-(furan-3-yl)penta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]-N,N-dimethylpyridin-3-amine.

Molecular Properties

• Compound Name: 5-[3-[5-amino-4-[(1E)-1-(furan-3-yl)penta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]-N,N-dimethylpyridin-3-amine
• PubChem CID: 145253991
• Molecular Formula: C27H26N6O
• Molecular Weight: 450.55 g/mol
• Exact Mass: 450.22
• IUPAC Name: 5-[3-[5-amino-4-[(1E)-1-(furan-3-yl)penta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]-N,N-dimethylpyridin-3-amine
• SMILES: CC=C/C=C(/c1ccoc1)c1cc(-c2n[nH]c3ccc(-c4cncc(N(C)C)c4)cc23)[nH]c1N
• InChI: InChI=1S/C27H26N6O/c1-4-5-6-21(18-9-10-34-16-18)22-13-25(30-27(22)28)26-23-12-17(7-8-24(23)31-32-26)19-11-20(33(2)3)15-29-14-19/h4-16,30H,28H2,1-3H3,(H,31,32)/b5-4?,21-6-
• InChIKey: FBMBVVJHVPLQDC-XUZGVSRESA-N
• XLogP: 5.87
• TPSA: 99.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.55
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	3
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 5-[3-[5-amino-4-[(1E)-1-(furan-3-yl)penta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]-N,N-dimethylpyridin-3-amine?

The IUPAC name of 5-[3-[5-amino-4-[(1E)-1-(furan-3-yl)penta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]-N,N-dimethylpyridin-3-amine (CID 145253991) is 5-[3-[5-amino-4-[(1E)-1-(furan-3-yl)penta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]-N,N-dimethylpyridin-3-amine.

What is the SMILES notation for 5-[3-[5-amino-4-[(1E)-1-(furan-3-yl)penta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]-N,N-dimethylpyridin-3-amine?

The canonical SMILES for 5-[3-[5-amino-4-[(1E)-1-(furan-3-yl)penta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]-N,N-dimethylpyridin-3-amine is CC=C/C=C(/c1ccoc1)c1cc(-c2n[nH]c3ccc(-c4cncc(N(C)C)c4)cc23)[nH]c1N.

What is the InChIKey of 5-[3-[5-amino-4-[(1E)-1-(furan-3-yl)penta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]-N,N-dimethylpyridin-3-amine?

The InChIKey is FBMBVVJHVPLQDC-XUZGVSRESA-N. The full InChI is InChI=1S/C27H26N6O/c1-4-5-6-21(18-9-10-34-16-18)22-13-25(30-27(22)28)26-23-12-17(7-8-24(23)31-32-26)19-11-20(33(2)3)15-29-14-19/h4-16,30H,28H2,1-3H3,(H,31,32)/b5-4?,21-6-.

What are the key properties of 5-[3-[5-amino-4-[(1E)-1-(furan-3-yl)penta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]-N,N-dimethylpyridin-3-amine?

5-[3-[5-amino-4-[(1E)-1-(furan-3-yl)penta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]-N,N-dimethylpyridin-3-amine has a molecular weight of 450.55 g/mol, XLogP of 5.87, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[5-amino-4-[(1E)-1-(furan-3-yl)penta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-indazol-5-yl]-N,N-dimethylpyridin-3-amine is sourced from PubChem (CID 145253991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).