N-[5-[[8-(3-chlorophenyl)quinazolin-2-yl]amino]-4-methoxy-2-[methyl-(1-methylazetidin-3-yl)amino]phenyl]prop-2-enamide

C29H29ClN6O2 — CID 122474745

About N-[5-[[8-(3-chlorophenyl)quinazolin-2-yl]amino]-4-methoxy-2-[methyl-(1-methylazetidin-3-yl)amino]phenyl]prop-2-enamide

N-[5-[[8-(3-chlorophenyl)quinazolin-2-yl]amino]-4-methoxy-2-[methyl-(1-methylazetidin-3-yl)amino]phenyl]prop-2-enamide (PubChem CID 122474745) has the molecular formula C29H29ClN6O2 and a molecular weight of 529.04 g/mol. Its IUPAC name is N-[5-[[8-(3-chlorophenyl)quinazolin-2-yl]amino]-4-methoxy-2-[methyl-(1-methylazetidin-3-yl)amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[8-(3-chlorophenyl)quinazolin-2-yl]amino]-4-methoxy-2-[methyl-(1-methylazetidin-3-yl)amino]phenyl]prop-2-enamide
• PubChem CID: 122474745
• Molecular Formula: C29H29ClN6O2
• Molecular Weight: 529.04 g/mol
• Exact Mass: 528.20
• IUPAC Name: N-[5-[[8-(3-chlorophenyl)quinazolin-2-yl]amino]-4-methoxy-2-[methyl-(1-methylazetidin-3-yl)amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc3cccc(-c4cccc(Cl)c4)c3n2)c(OC)cc1N(C)C1CN(C)C1
• InChI: InChI=1S/C29H29ClN6O2/c1-5-27(37)32-23-13-24(26(38-4)14-25(23)36(3)21-16-35(2)17-21)33-29-31-15-19-9-7-11-22(28(19)34-29)18-8-6-10-20(30)12-18/h5-15,21H,1,16-17H2,2-4H3,(H,32,37)(H,31,33,34)
• InChIKey: DLJLIPXFLOYLHT-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 82.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.04
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[8-(3-chlorophenyl)quinazolin-2-yl]amino]-4-methoxy-2-[methyl-(1-methylazetidin-3-yl)amino]phenyl]prop-2-enamide?

The IUPAC name of N-[5-[[8-(3-chlorophenyl)quinazolin-2-yl]amino]-4-methoxy-2-[methyl-(1-methylazetidin-3-yl)amino]phenyl]prop-2-enamide (CID 122474745) is N-[5-[[8-(3-chlorophenyl)quinazolin-2-yl]amino]-4-methoxy-2-[methyl-(1-methylazetidin-3-yl)amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[8-(3-chlorophenyl)quinazolin-2-yl]amino]-4-methoxy-2-[methyl-(1-methylazetidin-3-yl)amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[8-(3-chlorophenyl)quinazolin-2-yl]amino]-4-methoxy-2-[methyl-(1-methylazetidin-3-yl)amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc3cccc(-c4cccc(Cl)c4)c3n2)c(OC)cc1N(C)C1CN(C)C1.

What is the InChIKey of N-[5-[[8-(3-chlorophenyl)quinazolin-2-yl]amino]-4-methoxy-2-[methyl-(1-methylazetidin-3-yl)amino]phenyl]prop-2-enamide?

The InChIKey is DLJLIPXFLOYLHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN6O2/c1-5-27(37)32-23-13-24(26(38-4)14-25(23)36(3)21-16-35(2)17-21)33-29-31-15-19-9-7-11-22(28(19)34-29)18-8-6-10-20(30)12-18/h5-15,21H,1,16-17H2,2-4H3,(H,32,37)(H,31,33,34).

What are the key properties of N-[5-[[8-(3-chlorophenyl)quinazolin-2-yl]amino]-4-methoxy-2-[methyl-(1-methylazetidin-3-yl)amino]phenyl]prop-2-enamide?

N-[5-[[8-(3-chlorophenyl)quinazolin-2-yl]amino]-4-methoxy-2-[methyl-(1-methylazetidin-3-yl)amino]phenyl]prop-2-enamide has a molecular weight of 529.04 g/mol, XLogP of 5.58, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[8-(3-chlorophenyl)quinazolin-2-yl]amino]-4-methoxy-2-[methyl-(1-methylazetidin-3-yl)amino]phenyl]prop-2-enamide is sourced from PubChem (CID 122474745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).