[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;[2-(1H-indazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

C47H64BClN12O7S2 — CID 157398507

About [2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;[2-(1H-indazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;[2-(1H-indazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (PubChem CID 157398507) has the molecular formula C47H64BClN12O7S2 and a molecular weight of 1019.50 g/mol. Its IUPAC name is [2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;[2-(1H-indazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.

Molecular Properties

• Compound Name: [2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;[2-(1H-indazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
• PubChem CID: 157398507
• Molecular Formula: C47H64BClN12O7S2
• Molecular Weight: 1019.50 g/mol
• Exact Mass: 1018.42
• IUPAC Name: [2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;[2-(1H-indazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
• SMILES: CC1(C)OB(c2cccc3c2cnn3C2CCCCO2)OC1(C)C.C[C@@H]1COCCN1c1cc(N=S(C)(C)=O)nc(-c2cccc3[nH]ncc23)n1.C[C@@H]1COCCN1c1cc(N=S(C)(C)=O)nc(Cl)n1
• InChI: InChI=1S/C18H25BN2O3.C18H22N6O2S.C11H17ClN4O2S/c1-17(2)18(3,4)24-19(23-17)14-8-7-9-15-13(14)12-20-21(15)16-10-5-6-11-22-16;1-12-11-26-8-7-24(12)17-9-16(23-27(2,3)25)20-18(21-17)13-5-4-6-15-14(13)10-19-22-15;1-8-7-18-5-4-16(8)10-6-9(13-11(12)14-10)15-19(2,3)17/h7-9,12,16H,5-6,10-11H2,1-4H3;4-6,9-10,12H,7-8,11H2,1-3H3,(H,19,22);6,8H,4-5,7H2,1-3H3/t;12-;8-/m.11/s1
• InChIKey: BMWDUABAOFIEKJ-HINRJKIVSA-N
• XLogP: 7.35
• TPSA: 209.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 7
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1019.50
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;[2-(1H-indazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?

The IUPAC name of [2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;[2-(1H-indazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (CID 157398507) is [2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;[2-(1H-indazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.

What is the SMILES notation for [2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;[2-(1H-indazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?

The canonical SMILES for [2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;[2-(1H-indazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is CC1(C)OB(c2cccc3c2cnn3C2CCCCO2)OC1(C)C.C[C@@H]1COCCN1c1cc(N=S(C)(C)=O)nc(-c2cccc3[nH]ncc23)n1.C[C@@H]1COCCN1c1cc(N=S(C)(C)=O)nc(Cl)n1.

What is the InChIKey of [2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;[2-(1H-indazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?

The InChIKey is BMWDUABAOFIEKJ-HINRJKIVSA-N. The full InChI is InChI=1S/C18H25BN2O3.C18H22N6O2S.C11H17ClN4O2S/c1-17(2)18(3,4)24-19(23-17)14-8-7-9-15-13(14)12-20-21(15)16-10-5-6-11-22-16;1-12-11-26-8-7-24(12)17-9-16(23-27(2,3)25)20-18(21-17)13-5-4-6-15-14(13)10-19-22-15;1-8-7-18-5-4-16(8)10-6-9(13-11(12)14-10)15-19(2,3)17/h7-9,12,16H,5-6,10-11H2,1-4H3;4-6,9-10,12H,7-8,11H2,1-3H3,(H,19,22);6,8H,4-5,7H2,1-3H3/t;12-;8-/m.11/s1.

What are the key properties of [2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;[2-(1H-indazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?

[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;[2-(1H-indazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole has a molecular weight of 1019.50 g/mol, XLogP of 7.35, 7 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;[2-(1H-indazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is sourced from PubChem (CID 157398507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).