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

C21H26BrClFN5O — CID 139362941

IUPAC2-[3-[1-[5-bromo-4-[(2-chloro-4-fluorophenyl)methylamino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol
SMILESOCCN1CCCC(C2CN(c3ncc(Br)c(NCc4ccc(F)cc4Cl)n3)C2)C1
InChIInChI=1S/C21H26BrClFN5O/c22-18-10-26-21(27-20(18)25-9-14-3-4-17(24)8-19(14)23)29-12-16(13-29)15-2-1-5-28(11-15)6-7-30/h3-4,8,10,15-16,30H,1-2,5-7,9,11-13H2,(H,25,26,27)
InChIKeyLYXXYHLTEBUVMK-UHFFFAOYSA-N
MW498.83 g/mol
LogP3.78
Rot. Bonds7

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

2-[3-[1-[5-bromo-4-[(2-chloro-4-fluorophenyl)methylamino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol (PubChem CID 139362941) has the molecular formula C21H26BrClFN5O and a molecular weight of 498.83 g/mol. Its IUPAC name is 2-[3-[1-[5-bromo-4-[(2-chloro-4-fluorophenyl)methylamino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol.

Molecular Properties

Compound Name2-[3-[1-[5-bromo-4-[(2-chloro-4-fluorophenyl)methylamino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol
PubChem CID139362941
Molecular FormulaC21H26BrClFN5O
Molecular Weight498.83 g/mol
Exact Mass497.10
IUPAC Name2-[3-[1-[5-bromo-4-[(2-chloro-4-fluorophenyl)methylamino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol
SMILESOCCN1CCCC(C2CN(c3ncc(Br)c(NCc4ccc(F)cc4Cl)n3)C2)C1
InChIInChI=1S/C21H26BrClFN5O/c22-18-10-26-21(27-20(18)25-9-14-3-4-17(24)8-19(14)23)29-12-16(13-29)15-2-1-5-28(11-15)6-7-30/h3-4,8,10,15-16,30H,1-2,5-7,9,11-13H2,(H,25,26,27)
InChIKeyLYXXYHLTEBUVMK-UHFFFAOYSA-N
XLogP3.78
TPSA64.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.83
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[5-bromo-4-[(2-chloro-4-fluorophenyl)methylamino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol?
The IUPAC name of 2-[3-[1-[5-bromo-4-[(2-chloro-4-fluorophenyl)methylamino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol (CID 139362941) is 2-[3-[1-[5-bromo-4-[(2-chloro-4-fluorophenyl)methylamino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol.
What is the SMILES notation for 2-[3-[1-[5-bromo-4-[(2-chloro-4-fluorophenyl)methylamino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol?
The canonical SMILES for 2-[3-[1-[5-bromo-4-[(2-chloro-4-fluorophenyl)methylamino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol is OCCN1CCCC(C2CN(c3ncc(Br)c(NCc4ccc(F)cc4Cl)n3)C2)C1.
What is the InChIKey of 2-[3-[1-[5-bromo-4-[(2-chloro-4-fluorophenyl)methylamino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol?
The InChIKey is LYXXYHLTEBUVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrClFN5O/c22-18-10-26-21(27-20(18)25-9-14-3-4-17(24)8-19(14)23)29-12-16(13-29)15-2-1-5-28(11-15)6-7-30/h3-4,8,10,15-16,30H,1-2,5-7,9,11-13H2,(H,25,26,27).
What are the key properties of 2-[3-[1-[5-bromo-4-[(2-chloro-4-fluorophenyl)methylamino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol?
2-[3-[1-[5-bromo-4-[(2-chloro-4-fluorophenyl)methylamino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol has a molecular weight of 498.83 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-[5-bromo-4-[(2-chloro-4-fluorophenyl)methylamino]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol is sourced from PubChem (CID 139362941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).