3-[3-[1-[5-bromo-4-[1-(2-chloro-4-methylphenyl)ethylamino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid

C27H35BrClN5O2 — CID 157200127

About 3-[3-[1-[5-bromo-4-[1-(2-chloro-4-methylphenyl)ethylamino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid

3-[3-[1-[5-bromo-4-[1-(2-chloro-4-methylphenyl)ethylamino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid (PubChem CID 157200127) has the molecular formula C27H35BrClN5O2 and a molecular weight of 576.97 g/mol. Its IUPAC name is 3-[3-[1-[5-bromo-4-[1-(2-chloro-4-methylphenyl)ethylamino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[3-[1-[5-bromo-4-[1-(2-chloro-4-methylphenyl)ethylamino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
• PubChem CID: 157200127
• Molecular Formula: C27H35BrClN5O2
• Molecular Weight: 576.97 g/mol
• Exact Mass: 575.17
• IUPAC Name: 3-[3-[1-[5-bromo-4-[1-(2-chloro-4-methylphenyl)ethylamino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
• SMILES: Cc1ccc(C(C)Nc2nc(N3CC(C4CCCN(C5CC(C)(C(=O)O)C5)C4)C3)ncc2Br)c(Cl)c1
• InChI: InChI=1S/C27H35BrClN5O2/c1-16-6-7-21(23(29)9-16)17(2)31-24-22(28)12-30-26(32-24)34-14-19(15-34)18-5-4-8-33(13-18)20-10-27(3,11-20)25(35)36/h6-7,9,12,17-20H,4-5,8,10-11,13-15H2,1-3H3,(H,35,36)(H,30,31,32)
• InChIKey: HITAPXLJBYBZGC-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 81.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.97
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-[5-bromo-4-[1-(2-chloro-4-methylphenyl)ethylamino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid?

The IUPAC name of 3-[3-[1-[5-bromo-4-[1-(2-chloro-4-methylphenyl)ethylamino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid (CID 157200127) is 3-[3-[1-[5-bromo-4-[1-(2-chloro-4-methylphenyl)ethylamino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid.

What is the SMILES notation for 3-[3-[1-[5-bromo-4-[1-(2-chloro-4-methylphenyl)ethylamino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid?

The canonical SMILES for 3-[3-[1-[5-bromo-4-[1-(2-chloro-4-methylphenyl)ethylamino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid is Cc1ccc(C(C)Nc2nc(N3CC(C4CCCN(C5CC(C)(C(=O)O)C5)C4)C3)ncc2Br)c(Cl)c1.

What is the InChIKey of 3-[3-[1-[5-bromo-4-[1-(2-chloro-4-methylphenyl)ethylamino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid?

The InChIKey is HITAPXLJBYBZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35BrClN5O2/c1-16-6-7-21(23(29)9-16)17(2)31-24-22(28)12-30-26(32-24)34-14-19(15-34)18-5-4-8-33(13-18)20-10-27(3,11-20)25(35)36/h6-7,9,12,17-20H,4-5,8,10-11,13-15H2,1-3H3,(H,35,36)(H,30,31,32).

What are the key properties of 3-[3-[1-[5-bromo-4-[1-(2-chloro-4-methylphenyl)ethylamino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid?

3-[3-[1-[5-bromo-4-[1-(2-chloro-4-methylphenyl)ethylamino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid has a molecular weight of 576.97 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-[5-bromo-4-[1-(2-chloro-4-methylphenyl)ethylamino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 157200127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).