[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1-tritylpyrazolo[3,4-b]pyridin-4-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylpyrazolo[3,4-b]pyridine

C79H86BClN14O6S2 — CID 157211580

IUPAC[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1-tritylpyrazolo[3,4-b]pyridin-4-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylpyrazolo[3,4-b]pyridine
SMILESC.CC1(C)OB(c2ccnc3c2cnn3C(c2ccccc2)(c2ccccc2)c2ccccc2)OC1(C)C.C[C@@H]1COCCN1c1cc(N=S(C)(C)=O)nc(-c2ccnc3c2cnn3C(c2ccccc2)(c2ccccc2)c2ccccc2)n1.C[C@@H]1COCCN1c1cc(N=S(C)(C)=O)nc(Cl)n1
InChIInChI=1S/C36H35N7O2S.C31H30BN3O2.C11H17ClN4O2S.CH4/c1-26-25-45-22-21-42(26)33-23-32(41-46(2,3)44)39-34(40-33)30-19-20-37-35-31(30)24-38-43(35)36(27-13-7-4-8-14-27,28-15-9-5-10-16-28)29-17-11-6-12-18-29;1-29(2)30(3,4)37-32(36-29)27-20-21-33-28-26(27)22-34-35(28)31(23-14-8-5-9-15-23,24-16-10-6-11-17-24)25-18-12-7-13-19-25;1-8-7-18-5-4-16(8)10-6-9(13-11(12)14-10)15-19(2,3)17;/h4-20,23-24,26H,21-22,25H2,1-3H3;5-22H,1-4H3;6,8H,4-5,7H2,1-3H3;1H4/t26-;;8-;/m1.1./s1
InChIKeyARYIJMNAUAQZKB-AHQAEHBESA-N
MW1438.05 g/mol
LogP14.23
Rot. Bonds14

About [2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1-tritylpyrazolo[3,4-b]pyridin-4-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylpyrazolo[3,4-b]pyridine

[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1-tritylpyrazolo[3,4-b]pyridin-4-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylpyrazolo[3,4-b]pyridine (PubChem CID 157211580) has the molecular formula C79H86BClN14O6S2 and a molecular weight of 1438.05 g/mol. Its IUPAC name is [2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1-tritylpyrazolo[3,4-b]pyridin-4-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylpyrazolo[3,4-b]pyridine.

Molecular Properties

Compound Name[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1-tritylpyrazolo[3,4-b]pyridin-4-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylpyrazolo[3,4-b]pyridine
PubChem CID157211580
Molecular FormulaC79H86BClN14O6S2
Molecular Weight1438.05 g/mol
Exact Mass1436.61
IUPAC Name[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1-tritylpyrazolo[3,4-b]pyridin-4-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylpyrazolo[3,4-b]pyridine
SMILESC.CC1(C)OB(c2ccnc3c2cnn3C(c2ccccc2)(c2ccccc2)c2ccccc2)OC1(C)C.C[C@@H]1COCCN1c1cc(N=S(C)(C)=O)nc(-c2ccnc3c2cnn3C(c2ccccc2)(c2ccccc2)c2ccccc2)n1.C[C@@H]1COCCN1c1cc(N=S(C)(C)=O)nc(Cl)n1
InChIInChI=1S/C36H35N7O2S.C31H30BN3O2.C11H17ClN4O2S.CH4/c1-26-25-45-22-21-42(26)33-23-32(41-46(2,3)44)39-34(40-33)30-19-20-37-35-31(30)24-38-43(35)36(27-13-7-4-8-14-27,28-15-9-5-10-16-28)29-17-11-6-12-18-29;1-29(2)30(3,4)37-32(36-29)27-20-21-33-28-26(27)22-34-35(28)31(23-14-8-5-9-15-23,24-16-10-6-11-17-24)25-18-12-7-13-19-25;1-8-7-18-5-4-16(8)10-6-9(13-11(12)14-10)15-19(2,3)17;/h4-20,23-24,26H,21-22,25H2,1-3H3;5-22H,1-4H3;6,8H,4-5,7H2,1-3H3;1H4/t26-;;8-;/m1.1./s1
InChIKeyARYIJMNAUAQZKB-AHQAEHBESA-N
XLogP14.23
TPSA215.24 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds14
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001438.05
LogP ≤ 514.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze [2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1-tritylpyrazolo[3,4-b]pyridin-4-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylpyrazolo[3,4-b]pyridine with MolForge

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Related Compounds

1,2-Bis[8-(3-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2-bis(3-morpholin-4-ylphenyl)hydrazine
CID 68793661
1,2-Bis[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1,2-bis(3-morpholin-4-ylphenyl)hydrazine
CID 68796164
4-[4-[5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylpyrazolo[5,4-b]pyridin-3-yl]-2-pyridinyl]morpholine
CID 123172939
dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1-tritylpyrazolo[3,4-b]pyridin-4-yl)pyrimidin-4-yl]imino-oxo-lambda6-sulfane
CID 137417966
[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-lambda6-sulfane;[2-(1H-indazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-lambda6-sulfane;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 157398507
4-[4-(2-chloro-5H-pyrrolo[3,4-d]pyrimidin-7-yl)-2-pyridinyl]morpholine;4-[4-[2-(1-methylpyrazol-4-yl)-5H-pyrrolo[3,4-d]pyrimidin-7-yl]-2-pyridinyl]morpholine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 157493563
[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-lambda6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-4-yl]imino-oxo-lambda6-sulfane;methane;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridine
CID 157541774
[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-lambda6-sulfane;dimethyl-[2-[2-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-lambda6-sulfane;2-methyl-1-(4-methylphenyl)sulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
CID 157886071
[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-lambda6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(2-methylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-4-yl]imino-oxo-lambda6-sulfane;methane;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridine
CID 158415518
3-Bromo-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidine;4-[4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]morpholine;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]morpholine
CID 159299421
5-(cyclohexylmethyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-(cyclohexylmethyl)-3-iodo-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-(cyclohexylmethyl)-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;methane;[(methyl-lambda3-iodanylidene)amino] thiocyanate;2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 159502268
4-(6-Chloro-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)aniline;4,6-dichloro-1-propan-2-ylpyrazolo[5,4-d]pyrimidine;4-[4-(4-isocyanatophenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]morpholine;4-(6-morpholin-4-yl-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)aniline;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 159535740

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;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1-tritylpyrazolo[3,4-b]pyridin-4-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylpyrazolo[3,4-b]pyridine?
The IUPAC name of [2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1-tritylpyrazolo[3,4-b]pyridin-4-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylpyrazolo[3,4-b]pyridine (CID 157211580) is [2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1-tritylpyrazolo[3,4-b]pyridin-4-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylpyrazolo[3,4-b]pyridine.
What is the SMILES notation for [2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1-tritylpyrazolo[3,4-b]pyridin-4-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylpyrazolo[3,4-b]pyridine?
The canonical SMILES for [2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1-tritylpyrazolo[3,4-b]pyridin-4-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylpyrazolo[3,4-b]pyridine is C.CC1(C)OB(c2ccnc3c2cnn3C(c2ccccc2)(c2ccccc2)c2ccccc2)OC1(C)C.C[C@@H]1COCCN1c1cc(N=S(C)(C)=O)nc(-c2ccnc3c2cnn3C(c2ccccc2)(c2ccccc2)c2ccccc2)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;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1-tritylpyrazolo[3,4-b]pyridin-4-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylpyrazolo[3,4-b]pyridine?
The InChIKey is ARYIJMNAUAQZKB-AHQAEHBESA-N. The full InChI is InChI=1S/C36H35N7O2S.C31H30BN3O2.C11H17ClN4O2S.CH4/c1-26-25-45-22-21-42(26)33-23-32(41-46(2,3)44)39-34(40-33)30-19-20-37-35-31(30)24-38-43(35)36(27-13-7-4-8-14-27,28-15-9-5-10-16-28)29-17-11-6-12-18-29;1-29(2)30(3,4)37-32(36-29)27-20-21-33-28-26(27)22-34-35(28)31(23-14-8-5-9-15-23,24-16-10-6-11-17-24)25-18-12-7-13-19-25;1-8-7-18-5-4-16(8)10-6-9(13-11(12)14-10)15-19(2,3)17;/h4-20,23-24,26H,21-22,25H2,1-3H3;5-22H,1-4H3;6,8H,4-5,7H2,1-3H3;1H4/t26-;;8-;/m1.1./s1.
What are the key properties of [2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1-tritylpyrazolo[3,4-b]pyridin-4-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylpyrazolo[3,4-b]pyridine?
[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1-tritylpyrazolo[3,4-b]pyridin-4-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylpyrazolo[3,4-b]pyridine has a molecular weight of 1438.05 g/mol, XLogP of 14.23, 14 rotatable bonds, 0 hydrogen bond donors, and 20 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;dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1-tritylpyrazolo[3,4-b]pyridin-4-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylpyrazolo[3,4-b]pyridine is sourced from PubChem (CID 157211580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).