4-[5-(ethylaminomethyl)-3-pyridinyl]-3-fluoro-N-methyl-2-[3-[[(2E,4E)-3-methyl-4-(4-methylimidazol-1-yl)hepta-2,4,6-trien-2-yl]amino]buta-1,3-dien-2-yl]aniline

C31H37FN6 — CID 145036679

About 4-[5-(ethylaminomethyl)-3-pyridinyl]-3-fluoro-N-methyl-2-[3-[[(2E,4E)-3-methyl-4-(4-methylimidazol-1-yl)hepta-2,4,6-trien-2-yl]amino]buta-1,3-dien-2-yl]aniline

4-[5-(ethylaminomethyl)-3-pyridinyl]-3-fluoro-N-methyl-2-[3-[[(2E,4E)-3-methyl-4-(4-methylimidazol-1-yl)hepta-2,4,6-trien-2-yl]amino]buta-1,3-dien-2-yl]aniline (PubChem CID 145036679) has the molecular formula C31H37FN6 and a molecular weight of 512.68 g/mol. Its IUPAC name is 4-[5-(ethylaminomethyl)-3-pyridinyl]-3-fluoro-N-methyl-2-[3-[[(2E,4E)-3-methyl-4-(4-methylimidazol-1-yl)hepta-2,4,6-trien-2-yl]amino]buta-1,3-dien-2-yl]aniline.

Molecular Properties

• Compound Name: 4-[5-(ethylaminomethyl)-3-pyridinyl]-3-fluoro-N-methyl-2-[3-[[(2E,4E)-3-methyl-4-(4-methylimidazol-1-yl)hepta-2,4,6-trien-2-yl]amino]buta-1,3-dien-2-yl]aniline
• PubChem CID: 145036679
• Molecular Formula: C31H37FN6
• Molecular Weight: 512.68 g/mol
• Exact Mass: 512.31
• IUPAC Name: 4-[5-(ethylaminomethyl)-3-pyridinyl]-3-fluoro-N-methyl-2-[3-[[(2E,4E)-3-methyl-4-(4-methylimidazol-1-yl)hepta-2,4,6-trien-2-yl]amino]buta-1,3-dien-2-yl]aniline
• SMILES: C=C/C=C(C(\C)=C(/C)NC(=C)C(=C)c1c(NC)ccc(-c2cncc(CNCC)c2)c1F)/n1cnc(C)c1
• InChI: InChI=1S/C31H37FN6/c1-9-11-29(38-18-20(3)36-19-38)21(4)23(6)37-24(7)22(5)30-28(33-8)13-12-27(31(30)32)26-14-25(15-34-10-2)16-35-17-26/h9,11-14,16-19,33-34,37H,1,5,7,10,15H2,2-4,6,8H3/b23-21+,29-11+
• InChIKey: URFGWEGRAUECHH-KKUMUKIMSA-N
• XLogP: 6.68
• TPSA: 66.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.68
LogP ≤ 5	6.68
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 4-[5-(ethylaminomethyl)-3-pyridinyl]-3-fluoro-N-methyl-2-[3-[[(2E,4E)-3-methyl-4-(4-methylimidazol-1-yl)hepta-2,4,6-trien-2-yl]amino]buta-1,3-dien-2-yl]aniline?

The IUPAC name of 4-[5-(ethylaminomethyl)-3-pyridinyl]-3-fluoro-N-methyl-2-[3-[[(2E,4E)-3-methyl-4-(4-methylimidazol-1-yl)hepta-2,4,6-trien-2-yl]amino]buta-1,3-dien-2-yl]aniline (CID 145036679) is 4-[5-(ethylaminomethyl)-3-pyridinyl]-3-fluoro-N-methyl-2-[3-[[(2E,4E)-3-methyl-4-(4-methylimidazol-1-yl)hepta-2,4,6-trien-2-yl]amino]buta-1,3-dien-2-yl]aniline.

What is the SMILES notation for 4-[5-(ethylaminomethyl)-3-pyridinyl]-3-fluoro-N-methyl-2-[3-[[(2E,4E)-3-methyl-4-(4-methylimidazol-1-yl)hepta-2,4,6-trien-2-yl]amino]buta-1,3-dien-2-yl]aniline?

The canonical SMILES for 4-[5-(ethylaminomethyl)-3-pyridinyl]-3-fluoro-N-methyl-2-[3-[[(2E,4E)-3-methyl-4-(4-methylimidazol-1-yl)hepta-2,4,6-trien-2-yl]amino]buta-1,3-dien-2-yl]aniline is C=C/C=C(C(\C)=C(/C)NC(=C)C(=C)c1c(NC)ccc(-c2cncc(CNCC)c2)c1F)/n1cnc(C)c1.

What is the InChIKey of 4-[5-(ethylaminomethyl)-3-pyridinyl]-3-fluoro-N-methyl-2-[3-[[(2E,4E)-3-methyl-4-(4-methylimidazol-1-yl)hepta-2,4,6-trien-2-yl]amino]buta-1,3-dien-2-yl]aniline?

The InChIKey is URFGWEGRAUECHH-KKUMUKIMSA-N. The full InChI is InChI=1S/C31H37FN6/c1-9-11-29(38-18-20(3)36-19-38)21(4)23(6)37-24(7)22(5)30-28(33-8)13-12-27(31(30)32)26-14-25(15-34-10-2)16-35-17-26/h9,11-14,16-19,33-34,37H,1,5,7,10,15H2,2-4,6,8H3/b23-21+,29-11+.

What are the key properties of 4-[5-(ethylaminomethyl)-3-pyridinyl]-3-fluoro-N-methyl-2-[3-[[(2E,4E)-3-methyl-4-(4-methylimidazol-1-yl)hepta-2,4,6-trien-2-yl]amino]buta-1,3-dien-2-yl]aniline?

4-[5-(ethylaminomethyl)-3-pyridinyl]-3-fluoro-N-methyl-2-[3-[[(2E,4E)-3-methyl-4-(4-methylimidazol-1-yl)hepta-2,4,6-trien-2-yl]amino]buta-1,3-dien-2-yl]aniline has a molecular weight of 512.68 g/mol, XLogP of 6.68, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(ethylaminomethyl)-3-pyridinyl]-3-fluoro-N-methyl-2-[3-[[(2E,4E)-3-methyl-4-(4-methylimidazol-1-yl)hepta-2,4,6-trien-2-yl]amino]buta-1,3-dien-2-yl]aniline is sourced from PubChem (CID 145036679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).