5-fluoro-4-[3-[(3-methyl-2-pyridin-3-yl-4-pyridinyl)amino]buta-1,3-dien-2-yl]-6-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]pyridin-3-amine

C33H37FN6 — CID 145033743

About 5-fluoro-4-[3-[(3-methyl-2-pyridin-3-yl-4-pyridinyl)amino]buta-1,3-dien-2-yl]-6-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]pyridin-3-amine

5-fluoro-4-[3-[(3-methyl-2-pyridin-3-yl-4-pyridinyl)amino]buta-1,3-dien-2-yl]-6-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]pyridin-3-amine (PubChem CID 145033743) has the molecular formula C33H37FN6 and a molecular weight of 536.70 g/mol. Its IUPAC name is 5-fluoro-4-[3-[(3-methyl-2-pyridin-3-yl-4-pyridinyl)amino]buta-1,3-dien-2-yl]-6-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]pyridin-3-amine.

Molecular Properties

• Compound Name: 5-fluoro-4-[3-[(3-methyl-2-pyridin-3-yl-4-pyridinyl)amino]buta-1,3-dien-2-yl]-6-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]pyridin-3-amine
• PubChem CID: 145033743
• Molecular Formula: C33H37FN6
• Molecular Weight: 536.70 g/mol
• Exact Mass: 536.31
• IUPAC Name: 5-fluoro-4-[3-[(3-methyl-2-pyridin-3-yl-4-pyridinyl)amino]buta-1,3-dien-2-yl]-6-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]pyridin-3-amine
• SMILES: C=C/C(=C\C(=C/C)c1ncc(N)c(C(=C)C(=C)Nc2ccnc(-c3cccnc3)c2C)c1F)CN1CCCCC1
• InChI: InChI=1S/C33H37FN6/c1-6-25(21-40-16-9-8-10-17-40)18-26(7-2)33-31(34)30(28(35)20-38-33)22(3)24(5)39-29-13-15-37-32(23(29)4)27-12-11-14-36-19-27/h6-7,11-15,18-20H,1,3,5,8-10,16-17,21,35H2,2,4H3,(H,37,39)/b25-18+,26-7+
• InChIKey: TWUPAHDRTRSSPO-FFPIFBPFSA-N
• XLogP: 7.21
• TPSA: 79.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.70
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	2
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 5-fluoro-4-[3-[(3-methyl-2-pyridin-3-yl-4-pyridinyl)amino]buta-1,3-dien-2-yl]-6-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]pyridin-3-amine?

The IUPAC name of 5-fluoro-4-[3-[(3-methyl-2-pyridin-3-yl-4-pyridinyl)amino]buta-1,3-dien-2-yl]-6-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]pyridin-3-amine (CID 145033743) is 5-fluoro-4-[3-[(3-methyl-2-pyridin-3-yl-4-pyridinyl)amino]buta-1,3-dien-2-yl]-6-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]pyridin-3-amine.

What is the SMILES notation for 5-fluoro-4-[3-[(3-methyl-2-pyridin-3-yl-4-pyridinyl)amino]buta-1,3-dien-2-yl]-6-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]pyridin-3-amine?

The canonical SMILES for 5-fluoro-4-[3-[(3-methyl-2-pyridin-3-yl-4-pyridinyl)amino]buta-1,3-dien-2-yl]-6-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]pyridin-3-amine is C=C/C(=C\C(=C/C)c1ncc(N)c(C(=C)C(=C)Nc2ccnc(-c3cccnc3)c2C)c1F)CN1CCCCC1.

What is the InChIKey of 5-fluoro-4-[3-[(3-methyl-2-pyridin-3-yl-4-pyridinyl)amino]buta-1,3-dien-2-yl]-6-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]pyridin-3-amine?

The InChIKey is TWUPAHDRTRSSPO-FFPIFBPFSA-N. The full InChI is InChI=1S/C33H37FN6/c1-6-25(21-40-16-9-8-10-17-40)18-26(7-2)33-31(34)30(28(35)20-38-33)22(3)24(5)39-29-13-15-37-32(23(29)4)27-12-11-14-36-19-27/h6-7,11-15,18-20H,1,3,5,8-10,16-17,21,35H2,2,4H3,(H,37,39)/b25-18+,26-7+.

What are the key properties of 5-fluoro-4-[3-[(3-methyl-2-pyridin-3-yl-4-pyridinyl)amino]buta-1,3-dien-2-yl]-6-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]pyridin-3-amine?

5-fluoro-4-[3-[(3-methyl-2-pyridin-3-yl-4-pyridinyl)amino]buta-1,3-dien-2-yl]-6-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]pyridin-3-amine has a molecular weight of 536.70 g/mol, XLogP of 7.21, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-4-[3-[(3-methyl-2-pyridin-3-yl-4-pyridinyl)amino]buta-1,3-dien-2-yl]-6-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]pyridin-3-amine is sourced from PubChem (CID 145033743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).