N-[2-[2-[4-[(2R)-2-(hydroxymethyl)morpholin-4-yl]-2-methoxyanilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide

C28H28N6O4 — CID 118163037

About N-[2-[2-[4-[(2R)-2-(hydroxymethyl)morpholin-4-yl]-2-methoxyanilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide

N-[2-[2-[4-[(2R)-2-(hydroxymethyl)morpholin-4-yl]-2-methoxyanilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide (PubChem CID 118163037) has the molecular formula C28H28N6O4 and a molecular weight of 512.57 g/mol. Its IUPAC name is N-[2-[2-[4-[(2R)-2-(hydroxymethyl)morpholin-4-yl]-2-methoxyanilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-[4-[(2R)-2-(hydroxymethyl)morpholin-4-yl]-2-methoxyanilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide
• PubChem CID: 118163037
• Molecular Formula: C28H28N6O4
• Molecular Weight: 512.57 g/mol
• Exact Mass: 512.22
• IUPAC Name: N-[2-[2-[4-[(2R)-2-(hydroxymethyl)morpholin-4-yl]-2-methoxyanilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccnc(-c2cccc3cnc(Nc4ccc(N5CCO[C@@H](CO)C5)cc4OC)nc23)c1
• InChI: InChI=1S/C28H28N6O4/c1-3-26(36)31-19-9-10-29-24(13-19)22-6-4-5-18-15-30-28(33-27(18)22)32-23-8-7-20(14-25(23)37-2)34-11-12-38-21(16-34)17-35/h3-10,13-15,21,35H,1,11-12,16-17H2,2H3,(H,29,31,36)(H,30,32,33)/t21-/m1/s1
• InChIKey: GKPUYFDLRSFZDY-OAQYLSRUSA-N
• XLogP: 3.77
• TPSA: 121.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.57
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	3
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 N-[2-[2-[4-[(2R)-2-(hydroxymethyl)morpholin-4-yl]-2-methoxyanilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide?

The IUPAC name of N-[2-[2-[4-[(2R)-2-(hydroxymethyl)morpholin-4-yl]-2-methoxyanilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide (CID 118163037) is N-[2-[2-[4-[(2R)-2-(hydroxymethyl)morpholin-4-yl]-2-methoxyanilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide.

What is the SMILES notation for N-[2-[2-[4-[(2R)-2-(hydroxymethyl)morpholin-4-yl]-2-methoxyanilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide?

The canonical SMILES for N-[2-[2-[4-[(2R)-2-(hydroxymethyl)morpholin-4-yl]-2-methoxyanilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide is C=CC(=O)Nc1ccnc(-c2cccc3cnc(Nc4ccc(N5CCO[C@@H](CO)C5)cc4OC)nc23)c1.

What is the InChIKey of N-[2-[2-[4-[(2R)-2-(hydroxymethyl)morpholin-4-yl]-2-methoxyanilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide?

The InChIKey is GKPUYFDLRSFZDY-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H28N6O4/c1-3-26(36)31-19-9-10-29-24(13-19)22-6-4-5-18-15-30-28(33-27(18)22)32-23-8-7-20(14-25(23)37-2)34-11-12-38-21(16-34)17-35/h3-10,13-15,21,35H,1,11-12,16-17H2,2H3,(H,29,31,36)(H,30,32,33)/t21-/m1/s1.

What are the key properties of N-[2-[2-[4-[(2R)-2-(hydroxymethyl)morpholin-4-yl]-2-methoxyanilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide?

N-[2-[2-[4-[(2R)-2-(hydroxymethyl)morpholin-4-yl]-2-methoxyanilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide has a molecular weight of 512.57 g/mol, XLogP of 3.77, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[4-[(2R)-2-(hydroxymethyl)morpholin-4-yl]-2-methoxyanilino]quinazolin-8-yl]-4-pyridinyl]prop-2-enamide is sourced from PubChem (CID 118163037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).