N-[3-[7-chloro-2-(4-morpholin-2-ylanilino)quinazolin-8-yl]phenyl]prop-2-enamide

C27H24ClN5O2 — CID 175012181

About N-[3-[7-chloro-2-(4-morpholin-2-ylanilino)quinazolin-8-yl]phenyl]prop-2-enamide

N-[3-[7-chloro-2-(4-morpholin-2-ylanilino)quinazolin-8-yl]phenyl]prop-2-enamide (PubChem CID 175012181) has the molecular formula C27H24ClN5O2 and a molecular weight of 485.98 g/mol. Its IUPAC name is N-[3-[7-chloro-2-(4-morpholin-2-ylanilino)quinazolin-8-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[7-chloro-2-(4-morpholin-2-ylanilino)quinazolin-8-yl]phenyl]prop-2-enamide
• PubChem CID: 175012181
• Molecular Formula: C27H24ClN5O2
• Molecular Weight: 485.98 g/mol
• Exact Mass: 485.16
• IUPAC Name: N-[3-[7-chloro-2-(4-morpholin-2-ylanilino)quinazolin-8-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(-c2c(Cl)ccc3cnc(Nc4ccc(C5CNCCO5)cc4)nc23)c1
• InChI: InChI=1S/C27H24ClN5O2/c1-2-24(34)31-21-5-3-4-18(14-21)25-22(28)11-8-19-15-30-27(33-26(19)25)32-20-9-6-17(7-10-20)23-16-29-12-13-35-23/h2-11,14-15,23,29H,1,12-13,16H2,(H,31,34)(H,30,32,33)
• InChIKey: KIPSODHBUMYLFL-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 88.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.98
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[7-chloro-2-(4-morpholin-2-ylanilino)quinazolin-8-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[7-chloro-2-(4-morpholin-2-ylanilino)quinazolin-8-yl]phenyl]prop-2-enamide (CID 175012181) is N-[3-[7-chloro-2-(4-morpholin-2-ylanilino)quinazolin-8-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[7-chloro-2-(4-morpholin-2-ylanilino)quinazolin-8-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[7-chloro-2-(4-morpholin-2-ylanilino)quinazolin-8-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2c(Cl)ccc3cnc(Nc4ccc(C5CNCCO5)cc4)nc23)c1.

What is the InChIKey of N-[3-[7-chloro-2-(4-morpholin-2-ylanilino)quinazolin-8-yl]phenyl]prop-2-enamide?

The InChIKey is KIPSODHBUMYLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN5O2/c1-2-24(34)31-21-5-3-4-18(14-21)25-22(28)11-8-19-15-30-27(33-26(19)25)32-20-9-6-17(7-10-20)23-16-29-12-13-35-23/h2-11,14-15,23,29H,1,12-13,16H2,(H,31,34)(H,30,32,33).

What are the key properties of N-[3-[7-chloro-2-(4-morpholin-2-ylanilino)quinazolin-8-yl]phenyl]prop-2-enamide?

N-[3-[7-chloro-2-(4-morpholin-2-ylanilino)quinazolin-8-yl]phenyl]prop-2-enamide has a molecular weight of 485.98 g/mol, XLogP of 5.48, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[7-chloro-2-(4-morpholin-2-ylanilino)quinazolin-8-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 175012181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).