N-[3-[2-amino-5-[(2E,4E)-5-(3,3-dimethylbut-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]phenyl]buta-1,3-dien-2-yl]-4-(3-fluorophenyl)-3-methylpyridin-2-amine

C35H39FN4 — CID 145035933

About N-[3-[2-amino-5-[(2E,4E)-5-(3,3-dimethylbut-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]phenyl]buta-1,3-dien-2-yl]-4-(3-fluorophenyl)-3-methylpyridin-2-amine

N-[3-[2-amino-5-[(2E,4E)-5-(3,3-dimethylbut-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]phenyl]buta-1,3-dien-2-yl]-4-(3-fluorophenyl)-3-methylpyridin-2-amine (PubChem CID 145035933) has the molecular formula C35H39FN4 and a molecular weight of 534.72 g/mol. Its IUPAC name is N-[3-[2-amino-5-[(2E,4E)-5-(3,3-dimethylbut-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]phenyl]buta-1,3-dien-2-yl]-4-(3-fluorophenyl)-3-methylpyridin-2-amine.

Molecular Properties

• Compound Name: N-[3-[2-amino-5-[(2E,4E)-5-(3,3-dimethylbut-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]phenyl]buta-1,3-dien-2-yl]-4-(3-fluorophenyl)-3-methylpyridin-2-amine
• PubChem CID: 145035933
• Molecular Formula: C35H39FN4
• Molecular Weight: 534.72 g/mol
• Exact Mass: 534.32
• IUPAC Name: N-[3-[2-amino-5-[(2E,4E)-5-(3,3-dimethylbut-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]phenyl]buta-1,3-dien-2-yl]-4-(3-fluorophenyl)-3-methylpyridin-2-amine
• SMILES: C=C/C(=C\C(=C/C)c1ccc(N)c(C(=C)C(=C)Nc2nccc(-c3cccc(F)c3)c2C)c1)NC(=C)C(C)(C)C
• InChI: InChI=1S/C35H39FN4/c1-10-26(20-30(11-2)40-25(6)35(7,8)9)27-15-16-33(37)32(21-27)22(3)24(5)39-34-23(4)31(17-18-38-34)28-13-12-14-29(36)19-28/h10-21,40H,2-3,5-6,37H2,1,4,7-9H3,(H,38,39)/b26-10+,30-20+
• InChIKey: QKKULQHYLQNVEI-OZFRNZSZSA-N
• XLogP: 9.04
• TPSA: 62.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.72
LogP ≤ 5	9.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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-[2-amino-5-[(2E,4E)-5-(3,3-dimethylbut-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]phenyl]buta-1,3-dien-2-yl]-4-(3-fluorophenyl)-3-methylpyridin-2-amine?

The IUPAC name of N-[3-[2-amino-5-[(2E,4E)-5-(3,3-dimethylbut-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]phenyl]buta-1,3-dien-2-yl]-4-(3-fluorophenyl)-3-methylpyridin-2-amine (CID 145035933) is N-[3-[2-amino-5-[(2E,4E)-5-(3,3-dimethylbut-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]phenyl]buta-1,3-dien-2-yl]-4-(3-fluorophenyl)-3-methylpyridin-2-amine.

What is the SMILES notation for N-[3-[2-amino-5-[(2E,4E)-5-(3,3-dimethylbut-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]phenyl]buta-1,3-dien-2-yl]-4-(3-fluorophenyl)-3-methylpyridin-2-amine?

The canonical SMILES for N-[3-[2-amino-5-[(2E,4E)-5-(3,3-dimethylbut-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]phenyl]buta-1,3-dien-2-yl]-4-(3-fluorophenyl)-3-methylpyridin-2-amine is C=C/C(=C\C(=C/C)c1ccc(N)c(C(=C)C(=C)Nc2nccc(-c3cccc(F)c3)c2C)c1)NC(=C)C(C)(C)C.

What is the InChIKey of N-[3-[2-amino-5-[(2E,4E)-5-(3,3-dimethylbut-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]phenyl]buta-1,3-dien-2-yl]-4-(3-fluorophenyl)-3-methylpyridin-2-amine?

The InChIKey is QKKULQHYLQNVEI-OZFRNZSZSA-N. The full InChI is InChI=1S/C35H39FN4/c1-10-26(20-30(11-2)40-25(6)35(7,8)9)27-15-16-33(37)32(21-27)22(3)24(5)39-34-23(4)31(17-18-38-34)28-13-12-14-29(36)19-28/h10-21,40H,2-3,5-6,37H2,1,4,7-9H3,(H,38,39)/b26-10+,30-20+.

What are the key properties of N-[3-[2-amino-5-[(2E,4E)-5-(3,3-dimethylbut-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]phenyl]buta-1,3-dien-2-yl]-4-(3-fluorophenyl)-3-methylpyridin-2-amine?

N-[3-[2-amino-5-[(2E,4E)-5-(3,3-dimethylbut-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]phenyl]buta-1,3-dien-2-yl]-4-(3-fluorophenyl)-3-methylpyridin-2-amine has a molecular weight of 534.72 g/mol, XLogP of 9.04, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-amino-5-[(2E,4E)-5-(3,3-dimethylbut-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]phenyl]buta-1,3-dien-2-yl]-4-(3-fluorophenyl)-3-methylpyridin-2-amine is sourced from PubChem (CID 145035933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).