N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-[(2S)-1-[methyl(prop-2-enyl)amino]propan-2-yl]oxyquinazolin-4-amine

C27H28ClN5O2 — CID 11179336

About N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-[(2S)-1-[methyl(prop-2-enyl)amino]propan-2-yl]oxyquinazolin-4-amine

N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-[(2S)-1-[methyl(prop-2-enyl)amino]propan-2-yl]oxyquinazolin-4-amine (PubChem CID 11179336) has the molecular formula C27H28ClN5O2 and a molecular weight of 490.01 g/mol. Its IUPAC name is N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-[(2S)-1-[methyl(prop-2-enyl)amino]propan-2-yl]oxyquinazolin-4-amine.

Molecular Properties

• Compound Name: N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-[(2S)-1-[methyl(prop-2-enyl)amino]propan-2-yl]oxyquinazolin-4-amine
• PubChem CID: 11179336
• Molecular Formula: C27H28ClN5O2
• Molecular Weight: 490.01 g/mol
• Exact Mass: 489.19
• IUPAC Name: N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-[(2S)-1-[methyl(prop-2-enyl)amino]propan-2-yl]oxyquinazolin-4-amine
• SMILES: C=CCN(C)C[C@H](C)Oc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12
• InChI: InChI=1S/C27H28ClN5O2/c1-4-14-33(3)16-19(2)35-25-10-7-9-23-26(25)27(31-18-30-23)32-20-11-12-24(22(28)15-20)34-17-21-8-5-6-13-29-21/h4-13,15,18-19H,1,14,16-17H2,2-3H3,(H,30,31,32)/t19-/m0/s1
• InChIKey: WJWHKADEASWSEO-IBGZPJMESA-N
• XLogP: 5.89
• TPSA: 72.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.01
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-[(2S)-1-[methyl(prop-2-enyl)amino]propan-2-yl]oxyquinazolin-4-amine?

The IUPAC name of N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-[(2S)-1-[methyl(prop-2-enyl)amino]propan-2-yl]oxyquinazolin-4-amine (CID 11179336) is N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-[(2S)-1-[methyl(prop-2-enyl)amino]propan-2-yl]oxyquinazolin-4-amine.

What is the SMILES notation for N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-[(2S)-1-[methyl(prop-2-enyl)amino]propan-2-yl]oxyquinazolin-4-amine?

The canonical SMILES for N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-[(2S)-1-[methyl(prop-2-enyl)amino]propan-2-yl]oxyquinazolin-4-amine is C=CCN(C)C[C@H](C)Oc1cccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c12.

What is the InChIKey of N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-[(2S)-1-[methyl(prop-2-enyl)amino]propan-2-yl]oxyquinazolin-4-amine?

The InChIKey is WJWHKADEASWSEO-IBGZPJMESA-N. The full InChI is InChI=1S/C27H28ClN5O2/c1-4-14-33(3)16-19(2)35-25-10-7-9-23-26(25)27(31-18-30-23)32-20-11-12-24(22(28)15-20)34-17-21-8-5-6-13-29-21/h4-13,15,18-19H,1,14,16-17H2,2-3H3,(H,30,31,32)/t19-/m0/s1.

What are the key properties of N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-[(2S)-1-[methyl(prop-2-enyl)amino]propan-2-yl]oxyquinazolin-4-amine?

N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-[(2S)-1-[methyl(prop-2-enyl)amino]propan-2-yl]oxyquinazolin-4-amine has a molecular weight of 490.01 g/mol, XLogP of 5.89, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-[(2S)-1-[methyl(prop-2-enyl)amino]propan-2-yl]oxyquinazolin-4-amine is sourced from PubChem (CID 11179336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).