N-[3-[2-amino-5-[5-(but-1-en-2-ylamino)-3-pyridinyl]phenyl]buta-1,3-dien-2-yl]-5-(3-fluorophenyl)-4-methylpyridin-3-amine;ethane

C33H36FN5 — CID 145308449

About N-[3-[2-amino-5-[5-(but-1-en-2-ylamino)-3-pyridinyl]phenyl]buta-1,3-dien-2-yl]-5-(3-fluorophenyl)-4-methylpyridin-3-amine;ethane

N-[3-[2-amino-5-[5-(but-1-en-2-ylamino)-3-pyridinyl]phenyl]buta-1,3-dien-2-yl]-5-(3-fluorophenyl)-4-methylpyridin-3-amine;ethane (PubChem CID 145308449) has the molecular formula C33H36FN5 and a molecular weight of 521.68 g/mol. Its IUPAC name is N-[3-[2-amino-5-[5-(but-1-en-2-ylamino)-3-pyridinyl]phenyl]buta-1,3-dien-2-yl]-5-(3-fluorophenyl)-4-methylpyridin-3-amine;ethane.

Molecular Properties

• Compound Name: N-[3-[2-amino-5-[5-(but-1-en-2-ylamino)-3-pyridinyl]phenyl]buta-1,3-dien-2-yl]-5-(3-fluorophenyl)-4-methylpyridin-3-amine;ethane
• PubChem CID: 145308449
• Molecular Formula: C33H36FN5
• Molecular Weight: 521.68 g/mol
• Exact Mass: 521.30
• IUPAC Name: N-[3-[2-amino-5-[5-(but-1-en-2-ylamino)-3-pyridinyl]phenyl]buta-1,3-dien-2-yl]-5-(3-fluorophenyl)-4-methylpyridin-3-amine;ethane
• SMILES: C=C(CC)Nc1cncc(-c2ccc(N)c(C(=C)C(=C)Nc3cncc(-c4cccc(F)c4)c3C)c2)c1.CC
• InChI: InChI=1S/C31H30FN5.C2H6/c1-6-19(2)36-27-13-25(15-34-16-27)23-10-11-30(33)28(14-23)20(3)22(5)37-31-18-35-17-29(21(31)4)24-8-7-9-26(32)12-24;1-2/h7-18,36-37H,2-3,5-6,33H2,1,4H3;1-2H3
• InChIKey: DALOIIMAIMRCDR-UHFFFAOYSA-N
• XLogP: 8.84
• TPSA: 75.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.68
LogP ≤ 5	8.84
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-[2-amino-5-[5-(but-1-en-2-ylamino)-3-pyridinyl]phenyl]buta-1,3-dien-2-yl]-5-(3-fluorophenyl)-4-methylpyridin-3-amine;ethane?

The IUPAC name of N-[3-[2-amino-5-[5-(but-1-en-2-ylamino)-3-pyridinyl]phenyl]buta-1,3-dien-2-yl]-5-(3-fluorophenyl)-4-methylpyridin-3-amine;ethane (CID 145308449) is N-[3-[2-amino-5-[5-(but-1-en-2-ylamino)-3-pyridinyl]phenyl]buta-1,3-dien-2-yl]-5-(3-fluorophenyl)-4-methylpyridin-3-amine;ethane.

What is the SMILES notation for N-[3-[2-amino-5-[5-(but-1-en-2-ylamino)-3-pyridinyl]phenyl]buta-1,3-dien-2-yl]-5-(3-fluorophenyl)-4-methylpyridin-3-amine;ethane?

The canonical SMILES for N-[3-[2-amino-5-[5-(but-1-en-2-ylamino)-3-pyridinyl]phenyl]buta-1,3-dien-2-yl]-5-(3-fluorophenyl)-4-methylpyridin-3-amine;ethane is C=C(CC)Nc1cncc(-c2ccc(N)c(C(=C)C(=C)Nc3cncc(-c4cccc(F)c4)c3C)c2)c1.CC.

What is the InChIKey of N-[3-[2-amino-5-[5-(but-1-en-2-ylamino)-3-pyridinyl]phenyl]buta-1,3-dien-2-yl]-5-(3-fluorophenyl)-4-methylpyridin-3-amine;ethane?

The InChIKey is DALOIIMAIMRCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN5.C2H6/c1-6-19(2)36-27-13-25(15-34-16-27)23-10-11-30(33)28(14-23)20(3)22(5)37-31-18-35-17-29(21(31)4)24-8-7-9-26(32)12-24;1-2/h7-18,36-37H,2-3,5-6,33H2,1,4H3;1-2H3.

What are the key properties of N-[3-[2-amino-5-[5-(but-1-en-2-ylamino)-3-pyridinyl]phenyl]buta-1,3-dien-2-yl]-5-(3-fluorophenyl)-4-methylpyridin-3-amine;ethane?

N-[3-[2-amino-5-[5-(but-1-en-2-ylamino)-3-pyridinyl]phenyl]buta-1,3-dien-2-yl]-5-(3-fluorophenyl)-4-methylpyridin-3-amine;ethane has a molecular weight of 521.68 g/mol, XLogP of 8.84, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-amino-5-[5-(but-1-en-2-ylamino)-3-pyridinyl]phenyl]buta-1,3-dien-2-yl]-5-(3-fluorophenyl)-4-methylpyridin-3-amine;ethane is sourced from PubChem (CID 145308449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).