tert-butyl 4-[3,5-dimethyl-4-[6-[(3R)-3-methylmorpholin-4-yl]-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[3,5-dimethyl-4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate;(3R)-4-[6-chloro-2-[1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine;deuterium monohydride;methane

C116H160BClN24O15S2 — CID 167605890

About tert-butyl 4-[3,5-dimethyl-4-[6-[(3R)-3-methylmorpholin-4-yl]-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[3,5-dimethyl-4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate;(3R)-4-[6-chloro-2-[1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine;deuterium monohydride;methane

tert-butyl 4-[3,5-dimethyl-4-[6-[(3R)-3-methylmorpholin-4-yl]-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[3,5-dimethyl-4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate;(3R)-4-[6-chloro-2-[1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine;deuterium monohydride;methane (PubChem CID 167605890) has the molecular formula C116H160BClN24O15S2 and a molecular weight of 2242.11 g/mol. Its IUPAC name is tert-butyl 4-[3,5-dimethyl-4-[6-[(3R)-3-methylmorpholin-4-yl]-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[3,5-dimethyl-4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate;(3R)-4-[6-chloro-2-[1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine;deuterium monohydride;methane.

Molecular Properties

• Compound Name: tert-butyl 4-[3,5-dimethyl-4-[6-[(3R)-3-methylmorpholin-4-yl]-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[3,5-dimethyl-4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate;(3R)-4-[6-chloro-2-[1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine;deuterium monohydride;methane
• PubChem CID: 167605890
• Molecular Formula: C116H160BClN24O15S2
• Molecular Weight: 2242.11 g/mol
• Exact Mass: 2240.18
• IUPAC Name: tert-butyl 4-[3,5-dimethyl-4-[6-[(3R)-3-methylmorpholin-4-yl]-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[3,5-dimethyl-4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate;(3R)-4-[6-chloro-2-[1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine;deuterium monohydride;methane
• SMILES: C.C.C.Cc1ccc(S(=O)(=O)N2CCc3c(-c4nc(Cl)cc(N5CCOC[C@H]5C)n4)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(-c4nc(-c5c(C)nn(C6CCN(C(=O)OC(C)(C)C)CC6)c5C)cc(N5CCOC[C@H]5C)n4)ccnc32)cc1.Cc1nn(C2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1-c1cc(N2CCOC[C@H]2C)nc(-c2ccnc3[nH]ccc23)n1.Cc1nn(C2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1B1OC(C)(C)C(C)(C)O1.[H][2H]
• InChI: InChI=1S/C38H46N8O5S.C31H40N8O3.C23H24ClN5O3S.C21H36BN3O4.3CH4.H2/c1-24-8-10-29(11-9-24)52(48,49)45-19-15-31-30(12-16-39-36(31)45)35-40-32(22-33(41-35)44-20-21-50-23-25(44)2)34-26(3)42-46(27(34)4)28-13-17-43(18-14-28)37(47)51-38(5,6)7;1-19-18-41-16-15-38(19)26-17-25(34-29(35-26)24-8-12-33-28-23(24)7-11-32-28)27-20(2)36-39(21(27)3)22-9-13-37(14-10-22)30(40)42-31(4,5)6;1-15-3-5-17(6-4-15)33(30,31)29-10-8-19-18(7-9-25-23(19)29)22-26-20(24)13-21(27-22)28-11-12-32-14-16(28)2;1-14-17(22-28-20(6,7)21(8,9)29-22)15(2)25(23-14)16-10-12-24(13-11-16)18(26)27-19(3,4)5;;;;/h8-12,15-16,19,22,25,28H,13-14,17-18,20-21,23H2,1-7H3;7-8,11-12,17,19,22H,9-10,13-16,18H2,1-6H3,(H,32,33);3-7,9,13,16H,8,10-12,14H2,1-2H3;16H,10-13H2,1-9H3;3*1H4;1H/t25-;19-;16-;;;;;/m111...../s1/i;;;;;;;1+1
• InChIKey: KJJWNOIRWUYOCB-MMOIGGAPSA-N
• XLogP: 20.62
• TPSA: 406.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 34
• Rotatable Bonds: 16
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2242.11
LogP ≤ 5	20.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3,5-dimethyl-4-[6-[(3R)-3-methylmorpholin-4-yl]-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[3,5-dimethyl-4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate;(3R)-4-[6-chloro-2-[1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine;deuterium monohydride;methane?

The IUPAC name of tert-butyl 4-[3,5-dimethyl-4-[6-[(3R)-3-methylmorpholin-4-yl]-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[3,5-dimethyl-4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate;(3R)-4-[6-chloro-2-[1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine;deuterium monohydride;methane (CID 167605890) is tert-butyl 4-[3,5-dimethyl-4-[6-[(3R)-3-methylmorpholin-4-yl]-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[3,5-dimethyl-4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate;(3R)-4-[6-chloro-2-[1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine;deuterium monohydride;methane.

What is the SMILES notation for tert-butyl 4-[3,5-dimethyl-4-[6-[(3R)-3-methylmorpholin-4-yl]-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[3,5-dimethyl-4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate;(3R)-4-[6-chloro-2-[1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine;deuterium monohydride;methane?

The canonical SMILES for tert-butyl 4-[3,5-dimethyl-4-[6-[(3R)-3-methylmorpholin-4-yl]-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[3,5-dimethyl-4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate;(3R)-4-[6-chloro-2-[1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine;deuterium monohydride;methane is C.C.C.Cc1ccc(S(=O)(=O)N2CCc3c(-c4nc(Cl)cc(N5CCOC[C@H]5C)n4)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(-c4nc(-c5c(C)nn(C6CCN(C(=O)OC(C)(C)C)CC6)c5C)cc(N5CCOC[C@H]5C)n4)ccnc32)cc1.Cc1nn(C2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1-c1cc(N2CCOC[C@H]2C)nc(-c2ccnc3[nH]ccc23)n1.Cc1nn(C2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1B1OC(C)(C)C(C)(C)O1.[H][2H].

What is the InChIKey of tert-butyl 4-[3,5-dimethyl-4-[6-[(3R)-3-methylmorpholin-4-yl]-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[3,5-dimethyl-4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate;(3R)-4-[6-chloro-2-[1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine;deuterium monohydride;methane?

The InChIKey is KJJWNOIRWUYOCB-MMOIGGAPSA-N. The full InChI is InChI=1S/C38H46N8O5S.C31H40N8O3.C23H24ClN5O3S.C21H36BN3O4.3CH4.H2/c1-24-8-10-29(11-9-24)52(48,49)45-19-15-31-30(12-16-39-36(31)45)35-40-32(22-33(41-35)44-20-21-50-23-25(44)2)34-26(3)42-46(27(34)4)28-13-17-43(18-14-28)37(47)51-38(5,6)7;1-19-18-41-16-15-38(19)26-17-25(34-29(35-26)24-8-12-33-28-23(24)7-11-32-28)27-20(2)36-39(21(27)3)22-9-13-37(14-10-22)30(40)42-31(4,5)6;1-15-3-5-17(6-4-15)33(30,31)29-10-8-19-18(7-9-25-23(19)29)22-26-20(24)13-21(27-22)28-11-12-32-14-16(28)2;1-14-17(22-28-20(6,7)21(8,9)29-22)15(2)25(23-14)16-10-12-24(13-11-16)18(26)27-19(3,4)5;;;;/h8-12,15-16,19,22,25,28H,13-14,17-18,20-21,23H2,1-7H3;7-8,11-12,17,19,22H,9-10,13-16,18H2,1-6H3,(H,32,33);3-7,9,13,16H,8,10-12,14H2,1-2H3;16H,10-13H2,1-9H3;3*1H4;1H/t25-;19-;16-;;;;;/m111...../s1/i;;;;;;;1+1.

What are the key properties of tert-butyl 4-[3,5-dimethyl-4-[6-[(3R)-3-methylmorpholin-4-yl]-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[3,5-dimethyl-4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate;(3R)-4-[6-chloro-2-[1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine;deuterium monohydride;methane?

tert-butyl 4-[3,5-dimethyl-4-[6-[(3R)-3-methylmorpholin-4-yl]-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[3,5-dimethyl-4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate;(3R)-4-[6-chloro-2-[1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine;deuterium monohydride;methane has a molecular weight of 2242.11 g/mol, XLogP of 20.62, 16 rotatable bonds, 1 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3,5-dimethyl-4-[6-[(3R)-3-methylmorpholin-4-yl]-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[3,5-dimethyl-4-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate;(3R)-4-[6-chloro-2-[1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3-methylmorpholine;deuterium monohydride;methane is sourced from PubChem (CID 167605890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).