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

C25H30BrClFN5O2 — CID 139363030

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

3-[3-[1-[5-bromo-4-[(2-chloro-4-fluorophenyl)methylamino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid (PubChem CID 139363030) has the molecular formula C25H30BrClFN5O2 and a molecular weight of 566.90 g/mol. Its IUPAC name is 3-[3-[1-[5-bromo-4-[(2-chloro-4-fluorophenyl)methylamino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[3-[1-[5-bromo-4-[(2-chloro-4-fluorophenyl)methylamino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
• PubChem CID: 139363030
• Molecular Formula: C25H30BrClFN5O2
• Molecular Weight: 566.90 g/mol
• Exact Mass: 565.13
• IUPAC Name: 3-[3-[1-[5-bromo-4-[(2-chloro-4-fluorophenyl)methylamino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid
• SMILES: CC1(C(=O)O)CC(N2CCCC(C3CN(c4ncc(Br)c(NCc5ccc(F)cc5Cl)n4)C3)C2)C1
• InChI: InChI=1S/C25H30BrClFN5O2/c1-25(23(34)35)8-19(9-25)32-6-2-3-16(12-32)17-13-33(14-17)24-30-11-20(26)22(31-24)29-10-15-4-5-18(28)7-21(15)27/h4-5,7,11,16-17,19H,2-3,6,8-10,12-14H2,1H3,(H,34,35)(H,29,30,31)
• InChIKey: HDOXKASKGTVTSC-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 81.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.90
LogP ≤ 5	5.05
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-[(2-chloro-4-fluorophenyl)methylamino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid?

The IUPAC name of 3-[3-[1-[5-bromo-4-[(2-chloro-4-fluorophenyl)methylamino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid (CID 139363030) is 3-[3-[1-[5-bromo-4-[(2-chloro-4-fluorophenyl)methylamino]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-[(2-chloro-4-fluorophenyl)methylamino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid?

The canonical SMILES for 3-[3-[1-[5-bromo-4-[(2-chloro-4-fluorophenyl)methylamino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid is CC1(C(=O)O)CC(N2CCCC(C3CN(c4ncc(Br)c(NCc5ccc(F)cc5Cl)n4)C3)C2)C1.

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

The InChIKey is HDOXKASKGTVTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BrClFN5O2/c1-25(23(34)35)8-19(9-25)32-6-2-3-16(12-32)17-13-33(14-17)24-30-11-20(26)22(31-24)29-10-15-4-5-18(28)7-21(15)27/h4-5,7,11,16-17,19H,2-3,6,8-10,12-14H2,1H3,(H,34,35)(H,29,30,31).

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

3-[3-[1-[5-bromo-4-[(2-chloro-4-fluorophenyl)methylamino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid has a molecular weight of 566.90 g/mol, XLogP of 5.05, 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-[(2-chloro-4-fluorophenyl)methylamino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 139363030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).