N-[3-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-2-(methylamino)phenyl]buta-1,3-dien-2-yl]-6-methylpyridin-3-amine;ethane

C29H41N5 — CID 142334013

About N-[3-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-2-(methylamino)phenyl]buta-1,3-dien-2-yl]-6-methylpyridin-3-amine;ethane

N-[3-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-2-(methylamino)phenyl]buta-1,3-dien-2-yl]-6-methylpyridin-3-amine;ethane (PubChem CID 142334013) has the molecular formula C29H41N5 and a molecular weight of 459.68 g/mol. Its IUPAC name is N-[3-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-2-(methylamino)phenyl]buta-1,3-dien-2-yl]-6-methylpyridin-3-amine;ethane.

Molecular Properties

• Compound Name: N-[3-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-2-(methylamino)phenyl]buta-1,3-dien-2-yl]-6-methylpyridin-3-amine;ethane
• PubChem CID: 142334013
• Molecular Formula: C29H41N5
• Molecular Weight: 459.68 g/mol
• Exact Mass: 459.34
• IUPAC Name: N-[3-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-2-(methylamino)phenyl]buta-1,3-dien-2-yl]-6-methylpyridin-3-amine;ethane
• SMILES: C=C(Nc1ccc(C)nc1)C(=C)c1cc(-c2cncc(CN(C)C)c2)ccc1NC.CC.CC
• InChI: InChI=1S/C25H29N5.2C2H6/c1-17-7-9-23(15-28-17)29-19(3)18(2)24-12-21(8-10-25(24)26-4)22-11-20(13-27-14-22)16-30(5)6;2*1-2/h7-15,26,29H,2-3,16H2,1,4-6H3;2*1-2H3
• InChIKey: ZDXPIMPTCGOFPC-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 53.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.68
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-2-(methylamino)phenyl]buta-1,3-dien-2-yl]-6-methylpyridin-3-amine;ethane?

The IUPAC name of N-[3-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-2-(methylamino)phenyl]buta-1,3-dien-2-yl]-6-methylpyridin-3-amine;ethane (CID 142334013) is N-[3-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-2-(methylamino)phenyl]buta-1,3-dien-2-yl]-6-methylpyridin-3-amine;ethane.

What is the SMILES notation for N-[3-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-2-(methylamino)phenyl]buta-1,3-dien-2-yl]-6-methylpyridin-3-amine;ethane?

The canonical SMILES for N-[3-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-2-(methylamino)phenyl]buta-1,3-dien-2-yl]-6-methylpyridin-3-amine;ethane is C=C(Nc1ccc(C)nc1)C(=C)c1cc(-c2cncc(CN(C)C)c2)ccc1NC.CC.CC.

What is the InChIKey of N-[3-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-2-(methylamino)phenyl]buta-1,3-dien-2-yl]-6-methylpyridin-3-amine;ethane?

The InChIKey is ZDXPIMPTCGOFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5.2C2H6/c1-17-7-9-23(15-28-17)29-19(3)18(2)24-12-21(8-10-25(24)26-4)22-11-20(13-27-14-22)16-30(5)6;2*1-2/h7-15,26,29H,2-3,16H2,1,4-6H3;2*1-2H3.

What are the key properties of N-[3-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-2-(methylamino)phenyl]buta-1,3-dien-2-yl]-6-methylpyridin-3-amine;ethane?

N-[3-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-2-(methylamino)phenyl]buta-1,3-dien-2-yl]-6-methylpyridin-3-amine;ethane has a molecular weight of 459.68 g/mol, XLogP of 7.25, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-2-(methylamino)phenyl]buta-1,3-dien-2-yl]-6-methylpyridin-3-amine;ethane is sourced from PubChem (CID 142334013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).