2-N-[2-(dimethylamino)ethyl]-5-N-[3-[3-(5-pyrrolidin-1-yl-3-pyridinyl)phenyl]buta-1,3-dien-2-yl]pyridine-2,5-diamine

C28H34N6 — CID 142333246

About 2-N-[2-(dimethylamino)ethyl]-5-N-[3-[3-(5-pyrrolidin-1-yl-3-pyridinyl)phenyl]buta-1,3-dien-2-yl]pyridine-2,5-diamine

2-N-[2-(dimethylamino)ethyl]-5-N-[3-[3-(5-pyrrolidin-1-yl-3-pyridinyl)phenyl]buta-1,3-dien-2-yl]pyridine-2,5-diamine (PubChem CID 142333246) has the molecular formula C28H34N6 and a molecular weight of 454.62 g/mol. Its IUPAC name is 2-N-[2-(dimethylamino)ethyl]-5-N-[3-[3-(5-pyrrolidin-1-yl-3-pyridinyl)phenyl]buta-1,3-dien-2-yl]pyridine-2,5-diamine.

Molecular Properties

• Compound Name: 2-N-[2-(dimethylamino)ethyl]-5-N-[3-[3-(5-pyrrolidin-1-yl-3-pyridinyl)phenyl]buta-1,3-dien-2-yl]pyridine-2,5-diamine
• PubChem CID: 142333246
• Molecular Formula: C28H34N6
• Molecular Weight: 454.62 g/mol
• Exact Mass: 454.28
• IUPAC Name: 2-N-[2-(dimethylamino)ethyl]-5-N-[3-[3-(5-pyrrolidin-1-yl-3-pyridinyl)phenyl]buta-1,3-dien-2-yl]pyridine-2,5-diamine
• SMILES: C=C(Nc1ccc(NCCN(C)C)nc1)C(=C)c1cccc(-c2cncc(N3CCCC3)c2)c1
• InChI: InChI=1S/C28H34N6/c1-21(22(2)32-26-10-11-28(31-19-26)30-12-15-33(3)4)23-8-7-9-24(16-23)25-17-27(20-29-18-25)34-13-5-6-14-34/h7-11,16-20,32H,1-2,5-6,12-15H2,3-4H3,(H,30,31)
• InChIKey: WORWRBBIOJQSFO-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 56.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.62
LogP ≤ 5	5.36
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 2-N-[2-(dimethylamino)ethyl]-5-N-[3-[3-(5-pyrrolidin-1-yl-3-pyridinyl)phenyl]buta-1,3-dien-2-yl]pyridine-2,5-diamine?

The IUPAC name of 2-N-[2-(dimethylamino)ethyl]-5-N-[3-[3-(5-pyrrolidin-1-yl-3-pyridinyl)phenyl]buta-1,3-dien-2-yl]pyridine-2,5-diamine (CID 142333246) is 2-N-[2-(dimethylamino)ethyl]-5-N-[3-[3-(5-pyrrolidin-1-yl-3-pyridinyl)phenyl]buta-1,3-dien-2-yl]pyridine-2,5-diamine.

What is the SMILES notation for 2-N-[2-(dimethylamino)ethyl]-5-N-[3-[3-(5-pyrrolidin-1-yl-3-pyridinyl)phenyl]buta-1,3-dien-2-yl]pyridine-2,5-diamine?

The canonical SMILES for 2-N-[2-(dimethylamino)ethyl]-5-N-[3-[3-(5-pyrrolidin-1-yl-3-pyridinyl)phenyl]buta-1,3-dien-2-yl]pyridine-2,5-diamine is C=C(Nc1ccc(NCCN(C)C)nc1)C(=C)c1cccc(-c2cncc(N3CCCC3)c2)c1.

What is the InChIKey of 2-N-[2-(dimethylamino)ethyl]-5-N-[3-[3-(5-pyrrolidin-1-yl-3-pyridinyl)phenyl]buta-1,3-dien-2-yl]pyridine-2,5-diamine?

The InChIKey is WORWRBBIOJQSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6/c1-21(22(2)32-26-10-11-28(31-19-26)30-12-15-33(3)4)23-8-7-9-24(16-23)25-17-27(20-29-18-25)34-13-5-6-14-34/h7-11,16-20,32H,1-2,5-6,12-15H2,3-4H3,(H,30,31).

What are the key properties of 2-N-[2-(dimethylamino)ethyl]-5-N-[3-[3-(5-pyrrolidin-1-yl-3-pyridinyl)phenyl]buta-1,3-dien-2-yl]pyridine-2,5-diamine?

2-N-[2-(dimethylamino)ethyl]-5-N-[3-[3-(5-pyrrolidin-1-yl-3-pyridinyl)phenyl]buta-1,3-dien-2-yl]pyridine-2,5-diamine has a molecular weight of 454.62 g/mol, XLogP of 5.36, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[2-(dimethylamino)ethyl]-5-N-[3-[3-(5-pyrrolidin-1-yl-3-pyridinyl)phenyl]buta-1,3-dien-2-yl]pyridine-2,5-diamine is sourced from PubChem (CID 142333246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).