6-amino-4-[3-chloro-4-[[6-(oxan-4-yl)-3-pyridinyl]methoxy]anilino]-7-ethoxy-2-methylquinoline-3-carbonitrile;ethane

C32H36ClN5O3 — CID 177179136

About 6-amino-4-[3-chloro-4-[[6-(oxan-4-yl)-3-pyridinyl]methoxy]anilino]-7-ethoxy-2-methylquinoline-3-carbonitrile;ethane

6-amino-4-[3-chloro-4-[[6-(oxan-4-yl)-3-pyridinyl]methoxy]anilino]-7-ethoxy-2-methylquinoline-3-carbonitrile;ethane (PubChem CID 177179136) has the molecular formula C32H36ClN5O3 and a molecular weight of 574.13 g/mol. Its IUPAC name is 6-amino-4-[3-chloro-4-[[6-(oxan-4-yl)-3-pyridinyl]methoxy]anilino]-7-ethoxy-2-methylquinoline-3-carbonitrile;ethane.

Molecular Properties

• Compound Name: 6-amino-4-[3-chloro-4-[[6-(oxan-4-yl)-3-pyridinyl]methoxy]anilino]-7-ethoxy-2-methylquinoline-3-carbonitrile;ethane
• PubChem CID: 177179136
• Molecular Formula: C32H36ClN5O3
• Molecular Weight: 574.13 g/mol
• Exact Mass: 573.25
• IUPAC Name: 6-amino-4-[3-chloro-4-[[6-(oxan-4-yl)-3-pyridinyl]methoxy]anilino]-7-ethoxy-2-methylquinoline-3-carbonitrile;ethane
• SMILES: CC.CCOc1cc2nc(C)c(C#N)c(Nc3ccc(OCc4ccc(C5CCOCC5)nc4)c(Cl)c3)c2cc1N
• InChI: InChI=1S/C30H30ClN5O3.C2H6/c1-3-38-29-14-27-22(13-25(29)33)30(23(15-32)18(2)35-27)36-21-5-7-28(24(31)12-21)39-17-19-4-6-26(34-16-19)20-8-10-37-11-9-20;1-2/h4-7,12-14,16,20H,3,8-11,17,33H2,1-2H3,(H,35,36);1-2H3
• InChIKey: QLELTACTYDQVMU-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 115.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.13
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-[3-chloro-4-[[6-(oxan-4-yl)-3-pyridinyl]methoxy]anilino]-7-ethoxy-2-methylquinoline-3-carbonitrile;ethane?

The IUPAC name of 6-amino-4-[3-chloro-4-[[6-(oxan-4-yl)-3-pyridinyl]methoxy]anilino]-7-ethoxy-2-methylquinoline-3-carbonitrile;ethane (CID 177179136) is 6-amino-4-[3-chloro-4-[[6-(oxan-4-yl)-3-pyridinyl]methoxy]anilino]-7-ethoxy-2-methylquinoline-3-carbonitrile;ethane.

What is the SMILES notation for 6-amino-4-[3-chloro-4-[[6-(oxan-4-yl)-3-pyridinyl]methoxy]anilino]-7-ethoxy-2-methylquinoline-3-carbonitrile;ethane?

The canonical SMILES for 6-amino-4-[3-chloro-4-[[6-(oxan-4-yl)-3-pyridinyl]methoxy]anilino]-7-ethoxy-2-methylquinoline-3-carbonitrile;ethane is CC.CCOc1cc2nc(C)c(C#N)c(Nc3ccc(OCc4ccc(C5CCOCC5)nc4)c(Cl)c3)c2cc1N.

What is the InChIKey of 6-amino-4-[3-chloro-4-[[6-(oxan-4-yl)-3-pyridinyl]methoxy]anilino]-7-ethoxy-2-methylquinoline-3-carbonitrile;ethane?

The InChIKey is QLELTACTYDQVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN5O3.C2H6/c1-3-38-29-14-27-22(13-25(29)33)30(23(15-32)18(2)35-27)36-21-5-7-28(24(31)12-21)39-17-19-4-6-26(34-16-19)20-8-10-37-11-9-20;1-2/h4-7,12-14,16,20H,3,8-11,17,33H2,1-2H3,(H,35,36);1-2H3.

What are the key properties of 6-amino-4-[3-chloro-4-[[6-(oxan-4-yl)-3-pyridinyl]methoxy]anilino]-7-ethoxy-2-methylquinoline-3-carbonitrile;ethane?

6-amino-4-[3-chloro-4-[[6-(oxan-4-yl)-3-pyridinyl]methoxy]anilino]-7-ethoxy-2-methylquinoline-3-carbonitrile;ethane has a molecular weight of 574.13 g/mol, XLogP of 7.69, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-4-[3-chloro-4-[[6-(oxan-4-yl)-3-pyridinyl]methoxy]anilino]-7-ethoxy-2-methylquinoline-3-carbonitrile;ethane is sourced from PubChem (CID 177179136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).