(2S)-3-[(2-chloro-5-methylpyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylic acid;methane;(2S)-3-[[5-methyl-2-[5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;5-methyl-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrrolo[2,3-b]pyridine;(2S)-3-[[5-methyl-2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;yttrium

C90H108BClN12O12S2Y — CID 158348630

About (2S)-3-[(2-chloro-5-methylpyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylic acid;methane;(2S)-3-[[5-methyl-2-[5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;5-methyl-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrrolo[2,3-b]pyridine;(2S)-3-[[5-methyl-2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;yttrium

(2S)-3-[(2-chloro-5-methylpyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylic acid;methane;(2S)-3-[[5-methyl-2-[5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;5-methyl-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrrolo[2,3-b]pyridine;(2S)-3-[[5-methyl-2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;yttrium (PubChem CID 158348630) has the molecular formula C90H108BClN12O12S2Y and a molecular weight of 1749.23 g/mol. Its IUPAC name is (2S)-3-[(2-chloro-5-methylpyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylic acid;methane;(2S)-3-[[5-methyl-2-[5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;5-methyl-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrrolo[2,3-b]pyridine;(2S)-3-[[5-methyl-2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;yttrium.

Molecular Properties

• Compound Name: (2S)-3-[(2-chloro-5-methylpyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylic acid;methane;(2S)-3-[[5-methyl-2-[5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;5-methyl-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrrolo[2,3-b]pyridine;(2S)-3-[[5-methyl-2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;yttrium
• PubChem CID: 158348630
• Molecular Formula: C90H108BClN12O12S2Y
• Molecular Weight: 1749.23 g/mol
• Exact Mass: 1747.65
• IUPAC Name: (2S)-3-[(2-chloro-5-methylpyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylic acid;methane;(2S)-3-[[5-methyl-2-[5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;5-methyl-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrrolo[2,3-b]pyridine;(2S)-3-[[5-methyl-2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;yttrium
• SMILES: C.Cc1ccc(S(=O)(=O)N2CC(B3OC(C)(C)C(C)(C)O3)c3cc(C)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(C)c(CC4C5CCC(CC5)[C@@H]4C(=O)O)n3)c3cc(C)cnc32)cc1.Cc1cnc(Cl)nc1CC1C2CCC(CC2)[C@@H]1C(=O)O.Cc1cnc2[nH]cc(-c3ncc(C)c(CC4C5CCC(CC5)[C@@H]4C(=O)O)n3)c2c1.[Y]
• InChI: InChI=1S/C30H32N4O4S.C23H26N4O2.C21H27BN2O4S.C15H19ClN2O2.CH4.Y/c1-17-4-10-22(11-5-17)39(37,38)34-16-25(24-12-18(2)14-32-29(24)34)28-31-15-19(3)26(33-28)13-23-20-6-8-21(9-7-20)27(23)30(35)36;1-12-7-17-18(11-26-21(17)24-9-12)22-25-10-13(2)19(27-22)8-16-14-3-5-15(6-4-14)20(16)23(28)29;1-14-7-9-16(10-8-14)29(25,26)24-13-18(17-11-15(2)12-23-19(17)24)22-27-20(3,4)21(5,6)28-22;1-8-7-17-15(16)18-12(8)6-11-9-2-4-10(5-3-9)13(11)14(19)20;;/h4-5,10-12,14-16,20-21,23,27H,6-9,13H2,1-3H3,(H,35,36);7,9-11,14-16,20H,3-6,8H2,1-2H3,(H,24,26)(H,28,29);7-12,18H,13H2,1-6H3;7,9-11,13H,2-6H2,1H3,(H,19,20);1H4;/t20?,21?,23?,27-;14?,15?,16?,20-;;9?,10?,11?,13-;;/m00.0../s1
• InChIKey: GSAUPXYIJDGPIY-VBVZZIEFSA-N
• XLogP: 17.03
• TPSA: 338.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1749.23
LogP ≤ 5	17.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(2-chloro-5-methylpyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylic acid;methane;(2S)-3-[[5-methyl-2-[5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;5-methyl-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrrolo[2,3-b]pyridine;(2S)-3-[[5-methyl-2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;yttrium?

The IUPAC name of (2S)-3-[(2-chloro-5-methylpyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylic acid;methane;(2S)-3-[[5-methyl-2-[5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;5-methyl-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrrolo[2,3-b]pyridine;(2S)-3-[[5-methyl-2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;yttrium (CID 158348630) is (2S)-3-[(2-chloro-5-methylpyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylic acid;methane;(2S)-3-[[5-methyl-2-[5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;5-methyl-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrrolo[2,3-b]pyridine;(2S)-3-[[5-methyl-2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;yttrium.

What is the SMILES notation for (2S)-3-[(2-chloro-5-methylpyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylic acid;methane;(2S)-3-[[5-methyl-2-[5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;5-methyl-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrrolo[2,3-b]pyridine;(2S)-3-[[5-methyl-2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;yttrium?

The canonical SMILES for (2S)-3-[(2-chloro-5-methylpyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylic acid;methane;(2S)-3-[[5-methyl-2-[5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;5-methyl-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrrolo[2,3-b]pyridine;(2S)-3-[[5-methyl-2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;yttrium is C.Cc1ccc(S(=O)(=O)N2CC(B3OC(C)(C)C(C)(C)O3)c3cc(C)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(C)c(CC4C5CCC(CC5)[C@@H]4C(=O)O)n3)c3cc(C)cnc32)cc1.Cc1cnc(Cl)nc1CC1C2CCC(CC2)[C@@H]1C(=O)O.Cc1cnc2[nH]cc(-c3ncc(C)c(CC4C5CCC(CC5)[C@@H]4C(=O)O)n3)c2c1.[Y].

What is the InChIKey of (2S)-3-[(2-chloro-5-methylpyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylic acid;methane;(2S)-3-[[5-methyl-2-[5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;5-methyl-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrrolo[2,3-b]pyridine;(2S)-3-[[5-methyl-2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;yttrium?

The InChIKey is GSAUPXYIJDGPIY-VBVZZIEFSA-N. The full InChI is InChI=1S/C30H32N4O4S.C23H26N4O2.C21H27BN2O4S.C15H19ClN2O2.CH4.Y/c1-17-4-10-22(11-5-17)39(37,38)34-16-25(24-12-18(2)14-32-29(24)34)28-31-15-19(3)26(33-28)13-23-20-6-8-21(9-7-20)27(23)30(35)36;1-12-7-17-18(11-26-21(17)24-9-12)22-25-10-13(2)19(27-22)8-16-14-3-5-15(6-4-14)20(16)23(28)29;1-14-7-9-16(10-8-14)29(25,26)24-13-18(17-11-15(2)12-23-19(17)24)22-27-20(3,4)21(5,6)28-22;1-8-7-17-15(16)18-12(8)6-11-9-2-4-10(5-3-9)13(11)14(19)20;;/h4-5,10-12,14-16,20-21,23,27H,6-9,13H2,1-3H3,(H,35,36);7,9-11,14-16,20H,3-6,8H2,1-2H3,(H,24,26)(H,28,29);7-12,18H,13H2,1-6H3;7,9-11,13H,2-6H2,1H3,(H,19,20);1H4;/t20?,21?,23?,27-;14?,15?,16?,20-;;9?,10?,11?,13-;;/m00.0../s1.

What are the key properties of (2S)-3-[(2-chloro-5-methylpyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylic acid;methane;(2S)-3-[[5-methyl-2-[5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;5-methyl-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrrolo[2,3-b]pyridine;(2S)-3-[[5-methyl-2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;yttrium?

(2S)-3-[(2-chloro-5-methylpyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylic acid;methane;(2S)-3-[[5-methyl-2-[5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;5-methyl-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrrolo[2,3-b]pyridine;(2S)-3-[[5-methyl-2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;yttrium has a molecular weight of 1749.23 g/mol, XLogP of 17.03, 16 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[(2-chloro-5-methylpyrimidin-4-yl)methyl]bicyclo[2.2.2]octane-2-carboxylic acid;methane;(2S)-3-[[5-methyl-2-[5-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;5-methyl-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyrrolo[2,3-b]pyridine;(2S)-3-[[5-methyl-2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid;yttrium is sourced from PubChem (CID 158348630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).