5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-6-iodo-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methyl-6-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C57H61BF2IN13O4 — CID 165091888

IUPAC5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-6-iodo-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methyl-6-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESC.C.CC1(C)OB(c2ccc(N)cc2)OC1(C)C.Cc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)c(F)c3)c3c(N)ncnc3n2C)cc1.Cc1ccnc(Oc2ccc(-c3c(I)n(C)c4ncnc(N)c34)cc2F)n1
InChIInChI=1S/C25H21FN6O.C18H14FIN6O.C12H18BNO2.2CH4/c1-14-4-6-16(7-5-14)22-20(21-23(27)29-13-30-24(21)32(22)3)17-8-9-19(18(26)12-17)33-25-28-11-10-15(2)31-25;1-9-5-6-22-18(25-9)27-12-4-3-10(7-11(12)19)13-14-16(21)23-8-24-17(14)26(2)15(13)20;1-11(2)12(3,4)16-13(15-11)9-5-7-10(14)8-6-9;;/h4-13H,1-3H3,(H2,27,29,30);3-8H,1-2H3,(H2,21,23,24);5-8H,14H2,1-4H3;2*1H4
InChIKeyWVRBWEYTXWEPLP-UHFFFAOYSA-N
MW1167.91 g/mol
LogP11.91
Rot. Bonds8

About 5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-6-iodo-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methyl-6-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-6-iodo-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methyl-6-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 165091888) has the molecular formula C57H61BF2IN13O4 and a molecular weight of 1167.91 g/mol. Its IUPAC name is 5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-6-iodo-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methyl-6-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

Compound Name5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-6-iodo-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methyl-6-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
PubChem CID165091888
Molecular FormulaC57H61BF2IN13O4
Molecular Weight1167.91 g/mol
Exact Mass1167.41
IUPAC Name5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-6-iodo-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methyl-6-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESC.C.CC1(C)OB(c2ccc(N)cc2)OC1(C)C.Cc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)c(F)c3)c3c(N)ncnc3n2C)cc1.Cc1ccnc(Oc2ccc(-c3c(I)n(C)c4ncnc(N)c34)cc2F)n1
InChIInChI=1S/C25H21FN6O.C18H14FIN6O.C12H18BNO2.2CH4/c1-14-4-6-16(7-5-14)22-20(21-23(27)29-13-30-24(21)32(22)3)17-8-9-19(18(26)12-17)33-25-28-11-10-15(2)31-25;1-9-5-6-22-18(25-9)27-12-4-3-10(7-11(12)19)13-14-16(21)23-8-24-17(14)26(2)15(13)20;1-11(2)12(3,4)16-13(15-11)9-5-7-10(14)8-6-9;;/h4-13H,1-3H3,(H2,27,29,30);3-8H,1-2H3,(H2,21,23,24);5-8H,14H2,1-4H3;2*1H4
InChIKeyWVRBWEYTXWEPLP-UHFFFAOYSA-N
XLogP11.91
TPSA227.96 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds8
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001167.91
LogP ≤ 511.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-6-iodo-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methyl-6-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline with MolForge

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Related Compounds

5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-6,7-dimethylpyrrolo[2,3-d]pyrimidin-4-amine
CID 163377360
6-(6-ethynyl-5-fluoro-3-pyridinyl)-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 155309521
5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-6-[2-methoxy-4-(methylamino)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
CID 155723035
CID 163377370
CID 163377370
6-(4-aminophenyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-amine
CID 165391582
6-(5-ethynyl-3-methylpyrazin-2-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidine
CID 169284316
6-(6-ethynyl-2,4-dimethyl-3-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methyl-4-(trideuteriomethyl)pyrrolo[2,3-d]pyrimidine
CID 164795158
5-[4-[4-[2-[4-amino-6-(3-ethynylisoquinolin-7-yl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]pyrimidin-2-yl]oxy-3-fluorophenyl]-6-(2-ethynylquinolin-6-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
CID 155310034
6-bromo-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]furo[2,3-d]pyrimidin-4-amine
CID 155310225
6-(2,5-dideuterio-6-ethynyl-4-methoxy-3-pyridinyl)-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-4,7-dimethylpyrrolo[2,3-d]pyrimidine
CID 164795161
5-[4-[4-amino-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-1,3-oxazole-2-carbonitrile
CID 155309035
6-(6-ethynyl-2-methyl-3-pyridinyl)-7-methyl-5-[4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 155309094

Frequently Asked Questions

What is the IUPAC name of 5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-6-iodo-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methyl-6-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The IUPAC name of 5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-6-iodo-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methyl-6-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 165091888) is 5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-6-iodo-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methyl-6-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.
What is the SMILES notation for 5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-6-iodo-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methyl-6-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The canonical SMILES for 5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-6-iodo-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methyl-6-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is C.C.CC1(C)OB(c2ccc(N)cc2)OC1(C)C.Cc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)c(F)c3)c3c(N)ncnc3n2C)cc1.Cc1ccnc(Oc2ccc(-c3c(I)n(C)c4ncnc(N)c34)cc2F)n1.
What is the InChIKey of 5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-6-iodo-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methyl-6-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The InChIKey is WVRBWEYTXWEPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN6O.C18H14FIN6O.C12H18BNO2.2CH4/c1-14-4-6-16(7-5-14)22-20(21-23(27)29-13-30-24(21)32(22)3)17-8-9-19(18(26)12-17)33-25-28-11-10-15(2)31-25;1-9-5-6-22-18(25-9)27-12-4-3-10(7-11(12)19)13-14-16(21)23-8-24-17(14)26(2)15(13)20;1-11(2)12(3,4)16-13(15-11)9-5-7-10(14)8-6-9;;/h4-13H,1-3H3,(H2,27,29,30);3-8H,1-2H3,(H2,21,23,24);5-8H,14H2,1-4H3;2*1H4.
What are the key properties of 5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-6-iodo-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methyl-6-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-6-iodo-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methyl-6-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 1167.91 g/mol, XLogP of 11.91, 8 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-6-iodo-7-methylpyrrolo[2,3-d]pyrimidin-4-amine;5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methyl-6-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 165091888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).