3-[3-[1-[4-[1-(2-chloro-4-methylphenyl)ethylamino]quinazolin-2-yl]azetidin-3-yl]piperidin-1-yl]cyclobutane-1-carboxylic acid

C30H36ClN5O2 — CID 157203728

About 3-[3-[1-[4-[1-(2-chloro-4-methylphenyl)ethylamino]quinazolin-2-yl]azetidin-3-yl]piperidin-1-yl]cyclobutane-1-carboxylic acid

3-[3-[1-[4-[1-(2-chloro-4-methylphenyl)ethylamino]quinazolin-2-yl]azetidin-3-yl]piperidin-1-yl]cyclobutane-1-carboxylic acid (PubChem CID 157203728) has the molecular formula C30H36ClN5O2 and a molecular weight of 534.10 g/mol. Its IUPAC name is 3-[3-[1-[4-[1-(2-chloro-4-methylphenyl)ethylamino]quinazolin-2-yl]azetidin-3-yl]piperidin-1-yl]cyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[3-[1-[4-[1-(2-chloro-4-methylphenyl)ethylamino]quinazolin-2-yl]azetidin-3-yl]piperidin-1-yl]cyclobutane-1-carboxylic acid
• PubChem CID: 157203728
• Molecular Formula: C30H36ClN5O2
• Molecular Weight: 534.10 g/mol
• Exact Mass: 533.26
• IUPAC Name: 3-[3-[1-[4-[1-(2-chloro-4-methylphenyl)ethylamino]quinazolin-2-yl]azetidin-3-yl]piperidin-1-yl]cyclobutane-1-carboxylic acid
• SMILES: Cc1ccc(C(C)Nc2nc(N3CC(C4CCCN(C5CC(C(=O)O)C5)C4)C3)nc3ccccc23)c(Cl)c1
• InChI: InChI=1S/C30H36ClN5O2/c1-18-9-10-24(26(31)12-18)19(2)32-28-25-7-3-4-8-27(25)33-30(34-28)36-16-22(17-36)20-6-5-11-35(15-20)23-13-21(14-23)29(37)38/h3-4,7-10,12,19-23H,5-6,11,13-17H2,1-2H3,(H,37,38)(H,32,33,34)
• InChIKey: BINHGPUIWKWVOJ-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 81.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.10
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-[4-[1-(2-chloro-4-methylphenyl)ethylamino]quinazolin-2-yl]azetidin-3-yl]piperidin-1-yl]cyclobutane-1-carboxylic acid?

The IUPAC name of 3-[3-[1-[4-[1-(2-chloro-4-methylphenyl)ethylamino]quinazolin-2-yl]azetidin-3-yl]piperidin-1-yl]cyclobutane-1-carboxylic acid (CID 157203728) is 3-[3-[1-[4-[1-(2-chloro-4-methylphenyl)ethylamino]quinazolin-2-yl]azetidin-3-yl]piperidin-1-yl]cyclobutane-1-carboxylic acid.

What is the SMILES notation for 3-[3-[1-[4-[1-(2-chloro-4-methylphenyl)ethylamino]quinazolin-2-yl]azetidin-3-yl]piperidin-1-yl]cyclobutane-1-carboxylic acid?

The canonical SMILES for 3-[3-[1-[4-[1-(2-chloro-4-methylphenyl)ethylamino]quinazolin-2-yl]azetidin-3-yl]piperidin-1-yl]cyclobutane-1-carboxylic acid is Cc1ccc(C(C)Nc2nc(N3CC(C4CCCN(C5CC(C(=O)O)C5)C4)C3)nc3ccccc23)c(Cl)c1.

What is the InChIKey of 3-[3-[1-[4-[1-(2-chloro-4-methylphenyl)ethylamino]quinazolin-2-yl]azetidin-3-yl]piperidin-1-yl]cyclobutane-1-carboxylic acid?

The InChIKey is BINHGPUIWKWVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN5O2/c1-18-9-10-24(26(31)12-18)19(2)32-28-25-7-3-4-8-27(25)33-30(34-28)36-16-22(17-36)20-6-5-11-35(15-20)23-13-21(14-23)29(37)38/h3-4,7-10,12,19-23H,5-6,11,13-17H2,1-2H3,(H,37,38)(H,32,33,34).

What are the key properties of 3-[3-[1-[4-[1-(2-chloro-4-methylphenyl)ethylamino]quinazolin-2-yl]azetidin-3-yl]piperidin-1-yl]cyclobutane-1-carboxylic acid?

3-[3-[1-[4-[1-(2-chloro-4-methylphenyl)ethylamino]quinazolin-2-yl]azetidin-3-yl]piperidin-1-yl]cyclobutane-1-carboxylic acid has a molecular weight of 534.10 g/mol, XLogP of 5.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[1-[4-[1-(2-chloro-4-methylphenyl)ethylamino]quinazolin-2-yl]azetidin-3-yl]piperidin-1-yl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 157203728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).