(2S)-N-[7-ethoxy-4-[3-methyl-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide

C31H32N6O4 — CID 67332906

About (2S)-N-[7-ethoxy-4-[3-methyl-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide

(2S)-N-[7-ethoxy-4-[3-methyl-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide (PubChem CID 67332906) has the molecular formula C31H32N6O4 and a molecular weight of 552.64 g/mol. Its IUPAC name is (2S)-N-[7-ethoxy-4-[3-methyl-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[7-ethoxy-4-[3-methyl-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide
• PubChem CID: 67332906
• Molecular Formula: C31H32N6O4
• Molecular Weight: 552.64 g/mol
• Exact Mass: 552.25
• IUPAC Name: (2S)-N-[7-ethoxy-4-[3-methyl-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide
• SMILES: C=CC(=O)N1CCC[C@H]1C(=O)Nc1cc2c(Nc3ccc(OCc4ccccn4)c(C)c3)ncnc2cc1OCC
• InChI: InChI=1S/C31H32N6O4/c1-4-29(38)37-14-8-10-26(37)31(39)36-25-16-23-24(17-28(25)40-5-2)33-19-34-30(23)35-21-11-12-27(20(3)15-21)41-18-22-9-6-7-13-32-22/h4,6-7,9,11-13,15-17,19,26H,1,5,8,10,14,18H2,2-3H3,(H,36,39)(H,33,34,35)/t26-/m0/s1
• InChIKey: JYLLVJGNNAKXPH-SANMLTNESA-N
• XLogP: 5.17
• TPSA: 118.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.64
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[7-ethoxy-4-[3-methyl-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[7-ethoxy-4-[3-methyl-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide (CID 67332906) is (2S)-N-[7-ethoxy-4-[3-methyl-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[7-ethoxy-4-[3-methyl-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[7-ethoxy-4-[3-methyl-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide is C=CC(=O)N1CCC[C@H]1C(=O)Nc1cc2c(Nc3ccc(OCc4ccccn4)c(C)c3)ncnc2cc1OCC.

What is the InChIKey of (2S)-N-[7-ethoxy-4-[3-methyl-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide?

The InChIKey is JYLLVJGNNAKXPH-SANMLTNESA-N. The full InChI is InChI=1S/C31H32N6O4/c1-4-29(38)37-14-8-10-26(37)31(39)36-25-16-23-24(17-28(25)40-5-2)33-19-34-30(23)35-21-11-12-27(20(3)15-21)41-18-22-9-6-7-13-32-22/h4,6-7,9,11-13,15-17,19,26H,1,5,8,10,14,18H2,2-3H3,(H,36,39)(H,33,34,35)/t26-/m0/s1.

What are the key properties of (2S)-N-[7-ethoxy-4-[3-methyl-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide?

(2S)-N-[7-ethoxy-4-[3-methyl-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide has a molecular weight of 552.64 g/mol, XLogP of 5.17, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[7-ethoxy-4-[3-methyl-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-2-carboxamide is sourced from PubChem (CID 67332906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).