(E)-1-[7-ethoxy-4-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)quinazolin-6-yl]-4-[(2R)-pyrrolidin-2-yl]but-3-en-2-one

C32H32N6O3 — CID 158591061

About (E)-1-[7-ethoxy-4-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)quinazolin-6-yl]-4-[(2R)-pyrrolidin-2-yl]but-3-en-2-one

(E)-1-[7-ethoxy-4-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)quinazolin-6-yl]-4-[(2R)-pyrrolidin-2-yl]but-3-en-2-one (PubChem CID 158591061) has the molecular formula C32H32N6O3 and a molecular weight of 548.65 g/mol. Its IUPAC name is (E)-1-[7-ethoxy-4-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)quinazolin-6-yl]-4-[(2R)-pyrrolidin-2-yl]but-3-en-2-one.

Molecular Properties

• Compound Name: (E)-1-[7-ethoxy-4-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)quinazolin-6-yl]-4-[(2R)-pyrrolidin-2-yl]but-3-en-2-one
• PubChem CID: 158591061
• Molecular Formula: C32H32N6O3
• Molecular Weight: 548.65 g/mol
• Exact Mass: 548.25
• IUPAC Name: (E)-1-[7-ethoxy-4-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)quinazolin-6-yl]-4-[(2R)-pyrrolidin-2-yl]but-3-en-2-one
• SMILES: CCOc1cc2ncnc(Nc3ccc(Oc4ccn5ccnc5c4)c(C)c3)c2cc1CC(=O)/C=C/[C@H]1CCCN1
• InChI: InChI=1S/C32H32N6O3/c1-3-40-30-19-28-27(17-22(30)16-25(39)8-6-23-5-4-11-33-23)32(36-20-35-28)37-24-7-9-29(21(2)15-24)41-26-10-13-38-14-12-34-31(38)18-26/h6-10,12-15,17-20,23,33H,3-5,11,16H2,1-2H3,(H,35,36,37)/b8-6+/t23-/m1/s1
• InChIKey: YVHBZNBQQCCGCY-AVAOGFIGSA-N
• XLogP: 5.94
• TPSA: 102.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.65
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[7-ethoxy-4-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)quinazolin-6-yl]-4-[(2R)-pyrrolidin-2-yl]but-3-en-2-one?

The IUPAC name of (E)-1-[7-ethoxy-4-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)quinazolin-6-yl]-4-[(2R)-pyrrolidin-2-yl]but-3-en-2-one (CID 158591061) is (E)-1-[7-ethoxy-4-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)quinazolin-6-yl]-4-[(2R)-pyrrolidin-2-yl]but-3-en-2-one.

What is the SMILES notation for (E)-1-[7-ethoxy-4-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)quinazolin-6-yl]-4-[(2R)-pyrrolidin-2-yl]but-3-en-2-one?

The canonical SMILES for (E)-1-[7-ethoxy-4-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)quinazolin-6-yl]-4-[(2R)-pyrrolidin-2-yl]but-3-en-2-one is CCOc1cc2ncnc(Nc3ccc(Oc4ccn5ccnc5c4)c(C)c3)c2cc1CC(=O)/C=C/[C@H]1CCCN1.

What is the InChIKey of (E)-1-[7-ethoxy-4-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)quinazolin-6-yl]-4-[(2R)-pyrrolidin-2-yl]but-3-en-2-one?

The InChIKey is YVHBZNBQQCCGCY-AVAOGFIGSA-N. The full InChI is InChI=1S/C32H32N6O3/c1-3-40-30-19-28-27(17-22(30)16-25(39)8-6-23-5-4-11-33-23)32(36-20-35-28)37-24-7-9-29(21(2)15-24)41-26-10-13-38-14-12-34-31(38)18-26/h6-10,12-15,17-20,23,33H,3-5,11,16H2,1-2H3,(H,35,36,37)/b8-6+/t23-/m1/s1.

What are the key properties of (E)-1-[7-ethoxy-4-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)quinazolin-6-yl]-4-[(2R)-pyrrolidin-2-yl]but-3-en-2-one?

(E)-1-[7-ethoxy-4-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)quinazolin-6-yl]-4-[(2R)-pyrrolidin-2-yl]but-3-en-2-one has a molecular weight of 548.65 g/mol, XLogP of 5.94, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[7-ethoxy-4-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)quinazolin-6-yl]-4-[(2R)-pyrrolidin-2-yl]but-3-en-2-one is sourced from PubChem (CID 158591061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).