azetidin-3-ol;4-(6-chloro-2-methylsulfonylpyrimidin-4-yl)morpholine;1-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)azetidin-3-ol;(3R)-3-ethyl-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyrrolidine-1-carboxamide;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;sulfane;hydrochloride

C68H101BCl3F3N16O12S3 — CID 158561296

About azetidin-3-ol;4-(6-chloro-2-methylsulfonylpyrimidin-4-yl)morpholine;1-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)azetidin-3-ol;(3R)-3-ethyl-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyrrolidine-1-carboxamide;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;sulfane;hydrochloride

azetidin-3-ol;4-(6-chloro-2-methylsulfonylpyrimidin-4-yl)morpholine;1-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)azetidin-3-ol;(3R)-3-ethyl-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyrrolidine-1-carboxamide;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;sulfane;hydrochloride (PubChem CID 158561296) has the molecular formula C68H101BCl3F3N16O12S3 and a molecular weight of 1605.02 g/mol. Its IUPAC name is azetidin-3-ol;4-(6-chloro-2-methylsulfonylpyrimidin-4-yl)morpholine;1-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)azetidin-3-ol;(3R)-3-ethyl-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyrrolidine-1-carboxamide;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;sulfane;hydrochloride.

Molecular Properties

• Compound Name: azetidin-3-ol;4-(6-chloro-2-methylsulfonylpyrimidin-4-yl)morpholine;1-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)azetidin-3-ol;(3R)-3-ethyl-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyrrolidine-1-carboxamide;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;sulfane;hydrochloride
• PubChem CID: 158561296
• Molecular Formula: C68H101BCl3F3N16O12S3
• Molecular Weight: 1605.02 g/mol
• Exact Mass: 1602.61
• IUPAC Name: azetidin-3-ol;4-(6-chloro-2-methylsulfonylpyrimidin-4-yl)morpholine;1-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)azetidin-3-ol;(3R)-3-ethyl-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyrrolidine-1-carboxamide;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;sulfane;hydrochloride
• SMILES: CC[C@@H]1CCN(C(=O)Nc2ccc(C)c(-c3cc(N4CCOCC4)nc(N4CC(O)C4)n3)c2)C1.CS(=O)(=O)c1nc(Cl)cc(N2CCOCC2)n1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1B1OC(C)(C)C(C)(C)O1.Cl.OC1CN(c2nc(Cl)cc(N3CCOCC3)n2)C1.OC1CNC1.S.S
• InChI: InChI=1S/C25H34N6O3.C20H28BF3N2O3.C11H15ClN4O2.C9H12ClN3O3S.C3H7NO.ClH.2H2S/c1-3-18-6-7-30(14-18)25(33)26-19-5-4-17(2)21(12-19)22-13-23(29-8-10-34-11-9-29)28-24(27-22)31-15-20(32)16-31;1-13-6-7-15(10-16(13)21-28-18(2,3)19(4,5)29-21)25-17(27)26-9-8-14(12-26)11-20(22,23)24;12-9-5-10(15-1-3-18-4-2-15)14-11(13-9)16-6-8(17)7-16;1-17(14,15)9-11-7(10)6-8(12-9)13-2-4-16-5-3-13;5-3-1-4-2-3;;;/h4-5,12-13,18,20,32H,3,6-11,14-16H2,1-2H3,(H,26,33);6-7,10,14H,8-9,11-12H2,1-5H3,(H,25,27);5,8,17H,1-4,6-7H2;6H,2-5H2,1H3;3-5H,1-2H2;1H;2*1H2/t18-;14-;;;;;;/m10....../s1
• InChIKey: PVEVSWUHLGAJEC-FLRGHMBRSA-N
• XLogP: 6.95
• TPSA: 311.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 12
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1605.02
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of azetidin-3-ol;4-(6-chloro-2-methylsulfonylpyrimidin-4-yl)morpholine;1-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)azetidin-3-ol;(3R)-3-ethyl-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyrrolidine-1-carboxamide;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;sulfane;hydrochloride?

The IUPAC name of azetidin-3-ol;4-(6-chloro-2-methylsulfonylpyrimidin-4-yl)morpholine;1-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)azetidin-3-ol;(3R)-3-ethyl-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyrrolidine-1-carboxamide;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;sulfane;hydrochloride (CID 158561296) is azetidin-3-ol;4-(6-chloro-2-methylsulfonylpyrimidin-4-yl)morpholine;1-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)azetidin-3-ol;(3R)-3-ethyl-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyrrolidine-1-carboxamide;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;sulfane;hydrochloride.

What is the SMILES notation for azetidin-3-ol;4-(6-chloro-2-methylsulfonylpyrimidin-4-yl)morpholine;1-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)azetidin-3-ol;(3R)-3-ethyl-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyrrolidine-1-carboxamide;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;sulfane;hydrochloride?

The canonical SMILES for azetidin-3-ol;4-(6-chloro-2-methylsulfonylpyrimidin-4-yl)morpholine;1-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)azetidin-3-ol;(3R)-3-ethyl-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyrrolidine-1-carboxamide;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;sulfane;hydrochloride is CC[C@@H]1CCN(C(=O)Nc2ccc(C)c(-c3cc(N4CCOCC4)nc(N4CC(O)C4)n3)c2)C1.CS(=O)(=O)c1nc(Cl)cc(N2CCOCC2)n1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1B1OC(C)(C)C(C)(C)O1.Cl.OC1CN(c2nc(Cl)cc(N3CCOCC3)n2)C1.OC1CNC1.S.S.

What is the InChIKey of azetidin-3-ol;4-(6-chloro-2-methylsulfonylpyrimidin-4-yl)morpholine;1-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)azetidin-3-ol;(3R)-3-ethyl-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyrrolidine-1-carboxamide;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;sulfane;hydrochloride?

The InChIKey is PVEVSWUHLGAJEC-FLRGHMBRSA-N. The full InChI is InChI=1S/C25H34N6O3.C20H28BF3N2O3.C11H15ClN4O2.C9H12ClN3O3S.C3H7NO.ClH.2H2S/c1-3-18-6-7-30(14-18)25(33)26-19-5-4-17(2)21(12-19)22-13-23(29-8-10-34-11-9-29)28-24(27-22)31-15-20(32)16-31;1-13-6-7-15(10-16(13)21-28-18(2,3)19(4,5)29-21)25-17(27)26-9-8-14(12-26)11-20(22,23)24;12-9-5-10(15-1-3-18-4-2-15)14-11(13-9)16-6-8(17)7-16;1-17(14,15)9-11-7(10)6-8(12-9)13-2-4-16-5-3-13;5-3-1-4-2-3;;;/h4-5,12-13,18,20,32H,3,6-11,14-16H2,1-2H3,(H,26,33);6-7,10,14H,8-9,11-12H2,1-5H3,(H,25,27);5,8,17H,1-4,6-7H2;6H,2-5H2,1H3;3-5H,1-2H2;1H;2*1H2/t18-;14-;;;;;;/m10....../s1.

What are the key properties of azetidin-3-ol;4-(6-chloro-2-methylsulfonylpyrimidin-4-yl)morpholine;1-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)azetidin-3-ol;(3R)-3-ethyl-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyrrolidine-1-carboxamide;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;sulfane;hydrochloride?

azetidin-3-ol;4-(6-chloro-2-methylsulfonylpyrimidin-4-yl)morpholine;1-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)azetidin-3-ol;(3R)-3-ethyl-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyrrolidine-1-carboxamide;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;sulfane;hydrochloride has a molecular weight of 1605.02 g/mol, XLogP of 6.95, 12 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for azetidin-3-ol;4-(6-chloro-2-methylsulfonylpyrimidin-4-yl)morpholine;1-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)azetidin-3-ol;(3R)-3-ethyl-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyrrolidine-1-carboxamide;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;sulfane;hydrochloride is sourced from PubChem (CID 158561296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).