N-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-6-(2-piperidin-3-ylethynyl)quinazolin-4-amine

C27H24ClN5O — CID 22484149

About N-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-6-(2-piperidin-3-ylethynyl)quinazolin-4-amine

N-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-6-(2-piperidin-3-ylethynyl)quinazolin-4-amine (PubChem CID 22484149) has the molecular formula C27H24ClN5O and a molecular weight of 469.98 g/mol. Its IUPAC name is N-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-6-(2-piperidin-3-ylethynyl)quinazolin-4-amine.

Molecular Properties

• Compound Name: N-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-6-(2-piperidin-3-ylethynyl)quinazolin-4-amine
• PubChem CID: 22484149
• Molecular Formula: C27H24ClN5O
• Molecular Weight: 469.98 g/mol
• Exact Mass: 469.17
• IUPAC Name: N-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-6-(2-piperidin-3-ylethynyl)quinazolin-4-amine
• SMILES: Cc1ccc(Oc2ccc(Nc3ncnc4ccc(C#CC5CCCNC5)cc34)cc2Cl)cn1
• InChI: InChI=1S/C27H24ClN5O/c1-18-4-9-22(16-30-18)34-26-11-8-21(14-24(26)28)33-27-23-13-19(7-10-25(23)31-17-32-27)5-6-20-3-2-12-29-15-20/h4,7-11,13-14,16-17,20,29H,2-3,12,15H2,1H3,(H,31,32,33)
• InChIKey: XOCKQBWZNJVROG-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 71.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.98
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-6-(2-piperidin-3-ylethynyl)quinazolin-4-amine?

The IUPAC name of N-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-6-(2-piperidin-3-ylethynyl)quinazolin-4-amine (CID 22484149) is N-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-6-(2-piperidin-3-ylethynyl)quinazolin-4-amine.

What is the SMILES notation for N-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-6-(2-piperidin-3-ylethynyl)quinazolin-4-amine?

The canonical SMILES for N-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-6-(2-piperidin-3-ylethynyl)quinazolin-4-amine is Cc1ccc(Oc2ccc(Nc3ncnc4ccc(C#CC5CCCNC5)cc34)cc2Cl)cn1.

What is the InChIKey of N-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-6-(2-piperidin-3-ylethynyl)quinazolin-4-amine?

The InChIKey is XOCKQBWZNJVROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN5O/c1-18-4-9-22(16-30-18)34-26-11-8-21(14-24(26)28)33-27-23-13-19(7-10-25(23)31-17-32-27)5-6-20-3-2-12-29-15-20/h4,7-11,13-14,16-17,20,29H,2-3,12,15H2,1H3,(H,31,32,33).

What are the key properties of N-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-6-(2-piperidin-3-ylethynyl)quinazolin-4-amine?

N-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-6-(2-piperidin-3-ylethynyl)quinazolin-4-amine has a molecular weight of 469.98 g/mol, XLogP of 5.87, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-6-(2-piperidin-3-ylethynyl)quinazolin-4-amine is sourced from PubChem (CID 22484149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).