N-[1-[4-fluoro-5-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]ethenyl]-4-methyl-5-thiophen-2-ylpyridin-3-amine

C34H31FN6S — CID 145037208

About N-[1-[4-fluoro-5-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]ethenyl]-4-methyl-5-thiophen-2-ylpyridin-3-amine

N-[1-[4-fluoro-5-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]ethenyl]-4-methyl-5-thiophen-2-ylpyridin-3-amine (PubChem CID 145037208) has the molecular formula C34H31FN6S and a molecular weight of 574.73 g/mol. Its IUPAC name is N-[1-[4-fluoro-5-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]ethenyl]-4-methyl-5-thiophen-2-ylpyridin-3-amine.

Molecular Properties

• Compound Name: N-[1-[4-fluoro-5-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]ethenyl]-4-methyl-5-thiophen-2-ylpyridin-3-amine
• PubChem CID: 145037208
• Molecular Formula: C34H31FN6S
• Molecular Weight: 574.73 g/mol
• Exact Mass: 574.23
• IUPAC Name: N-[1-[4-fluoro-5-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]ethenyl]-4-methyl-5-thiophen-2-ylpyridin-3-amine
• SMILES: C=C/C(=C\C(=C/C)c1ncc2[nH]nc(C(=C)Nc3cncc(-c4cccs4)c3C)c2c1F)NC(=C)Cc1ccccc1
• InChI: InChI=1S/C34H31FN6S/c1-6-25(17-26(7-2)38-21(3)16-24-12-9-8-10-13-24)34-32(35)31-29(20-37-34)40-41-33(31)23(5)39-28-19-36-18-27(22(28)4)30-14-11-15-42-30/h6-15,17-20,38-39H,2-3,5,16H2,1,4H3,(H,40,41)/b25-6+,26-17+
• InChIKey: AJCSJBJJCVGKCO-WCCQUBRWSA-N
• XLogP: 8.43
• TPSA: 78.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.73
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-fluoro-5-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]ethenyl]-4-methyl-5-thiophen-2-ylpyridin-3-amine?

The IUPAC name of N-[1-[4-fluoro-5-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]ethenyl]-4-methyl-5-thiophen-2-ylpyridin-3-amine (CID 145037208) is N-[1-[4-fluoro-5-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]ethenyl]-4-methyl-5-thiophen-2-ylpyridin-3-amine.

What is the SMILES notation for N-[1-[4-fluoro-5-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]ethenyl]-4-methyl-5-thiophen-2-ylpyridin-3-amine?

The canonical SMILES for N-[1-[4-fluoro-5-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]ethenyl]-4-methyl-5-thiophen-2-ylpyridin-3-amine is C=C/C(=C\C(=C/C)c1ncc2[nH]nc(C(=C)Nc3cncc(-c4cccs4)c3C)c2c1F)NC(=C)Cc1ccccc1.

What is the InChIKey of N-[1-[4-fluoro-5-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]ethenyl]-4-methyl-5-thiophen-2-ylpyridin-3-amine?

The InChIKey is AJCSJBJJCVGKCO-WCCQUBRWSA-N. The full InChI is InChI=1S/C34H31FN6S/c1-6-25(17-26(7-2)38-21(3)16-24-12-9-8-10-13-24)34-32(35)31-29(20-37-34)40-41-33(31)23(5)39-28-19-36-18-27(22(28)4)30-14-11-15-42-30/h6-15,17-20,38-39H,2-3,5,16H2,1,4H3,(H,40,41)/b25-6+,26-17+.

What are the key properties of N-[1-[4-fluoro-5-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]ethenyl]-4-methyl-5-thiophen-2-ylpyridin-3-amine?

N-[1-[4-fluoro-5-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]ethenyl]-4-methyl-5-thiophen-2-ylpyridin-3-amine has a molecular weight of 574.73 g/mol, XLogP of 8.43, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-fluoro-5-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-1H-pyrazolo[3,4-c]pyridin-3-yl]ethenyl]-4-methyl-5-thiophen-2-ylpyridin-3-amine is sourced from PubChem (CID 145037208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).