N-[3-[6-amino-2-fluoro-3-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]phenyl]buta-1,3-dien-2-yl]-3-methyl-4-pyridin-4-ylpyridin-2-amine

C37H36FN5 — CID 145036453

About N-[3-[6-amino-2-fluoro-3-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]phenyl]buta-1,3-dien-2-yl]-3-methyl-4-pyridin-4-ylpyridin-2-amine

N-[3-[6-amino-2-fluoro-3-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]phenyl]buta-1,3-dien-2-yl]-3-methyl-4-pyridin-4-ylpyridin-2-amine (PubChem CID 145036453) has the molecular formula C37H36FN5 and a molecular weight of 569.73 g/mol. Its IUPAC name is N-[3-[6-amino-2-fluoro-3-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]phenyl]buta-1,3-dien-2-yl]-3-methyl-4-pyridin-4-ylpyridin-2-amine.

Molecular Properties

• Compound Name: N-[3-[6-amino-2-fluoro-3-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]phenyl]buta-1,3-dien-2-yl]-3-methyl-4-pyridin-4-ylpyridin-2-amine
• PubChem CID: 145036453
• Molecular Formula: C37H36FN5
• Molecular Weight: 569.73 g/mol
• Exact Mass: 569.30
• IUPAC Name: N-[3-[6-amino-2-fluoro-3-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]phenyl]buta-1,3-dien-2-yl]-3-methyl-4-pyridin-4-ylpyridin-2-amine
• SMILES: C=C/C(=C\C(=C/C)c1ccc(N)c(C(=C)C(=C)Nc2nccc(-c3ccncc3)c2C)c1F)NC(=C)Cc1ccccc1
• InChI: InChI=1S/C37H36FN5/c1-7-29(23-31(8-2)42-24(3)22-28-12-10-9-11-13-28)33-14-15-34(39)35(36(33)38)25(4)27(6)43-37-26(5)32(18-21-41-37)30-16-19-40-20-17-30/h7-21,23,42H,2-4,6,22,39H2,1,5H3,(H,41,43)/b29-7+,31-23+
• InChIKey: VNRUIIKJXFDQQF-NMCGBLATSA-N
• XLogP: 8.63
• TPSA: 75.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.73
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-amino-2-fluoro-3-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]phenyl]buta-1,3-dien-2-yl]-3-methyl-4-pyridin-4-ylpyridin-2-amine?

The IUPAC name of N-[3-[6-amino-2-fluoro-3-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]phenyl]buta-1,3-dien-2-yl]-3-methyl-4-pyridin-4-ylpyridin-2-amine (CID 145036453) is N-[3-[6-amino-2-fluoro-3-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]phenyl]buta-1,3-dien-2-yl]-3-methyl-4-pyridin-4-ylpyridin-2-amine.

What is the SMILES notation for N-[3-[6-amino-2-fluoro-3-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]phenyl]buta-1,3-dien-2-yl]-3-methyl-4-pyridin-4-ylpyridin-2-amine?

The canonical SMILES for N-[3-[6-amino-2-fluoro-3-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]phenyl]buta-1,3-dien-2-yl]-3-methyl-4-pyridin-4-ylpyridin-2-amine is C=C/C(=C\C(=C/C)c1ccc(N)c(C(=C)C(=C)Nc2nccc(-c3ccncc3)c2C)c1F)NC(=C)Cc1ccccc1.

What is the InChIKey of N-[3-[6-amino-2-fluoro-3-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]phenyl]buta-1,3-dien-2-yl]-3-methyl-4-pyridin-4-ylpyridin-2-amine?

The InChIKey is VNRUIIKJXFDQQF-NMCGBLATSA-N. The full InChI is InChI=1S/C37H36FN5/c1-7-29(23-31(8-2)42-24(3)22-28-12-10-9-11-13-28)33-14-15-34(39)35(36(33)38)25(4)27(6)43-37-26(5)32(18-21-41-37)30-16-19-40-20-17-30/h7-21,23,42H,2-4,6,22,39H2,1,5H3,(H,41,43)/b29-7+,31-23+.

What are the key properties of N-[3-[6-amino-2-fluoro-3-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]phenyl]buta-1,3-dien-2-yl]-3-methyl-4-pyridin-4-ylpyridin-2-amine?

N-[3-[6-amino-2-fluoro-3-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]phenyl]buta-1,3-dien-2-yl]-3-methyl-4-pyridin-4-ylpyridin-2-amine has a molecular weight of 569.73 g/mol, XLogP of 8.63, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[6-amino-2-fluoro-3-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]phenyl]buta-1,3-dien-2-yl]-3-methyl-4-pyridin-4-ylpyridin-2-amine is sourced from PubChem (CID 145036453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).