5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-ethylpyrrolo[2,3-d]pyrimidin-4-amine;3-[(3,5-difluorophenyl)methyl]-8-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline

C46H39BF6N6O2 — CID 160534940

IUPAC5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-ethylpyrrolo[2,3-d]pyrimidin-4-amine;3-[(3,5-difluorophenyl)methyl]-8-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline
SMILESCC1(C)OB(c2ccc3cc(Cc4cc(F)cc(F)c4)ncc3c2F)OC1(C)C.CCn1cc(-c2ccc3cc(Cc4cc(F)cc(F)c4)ncc3c2F)c2c(N)ncnc21
InChIInChI=1S/C24H18F3N5.C22H21BF3NO2/c1-2-32-11-20(21-23(28)30-12-31-24(21)32)18-4-3-14-8-17(29-10-19(14)22(18)27)7-13-5-15(25)9-16(26)6-13;1-21(2)22(3,4)29-23(28-21)19-6-5-14-10-17(27-12-18(14)20(19)26)9-13-7-15(24)11-16(25)8-13/h3-6,8-12H,2,7H2,1H3,(H2,28,30,31);5-8,10-12H,9H2,1-4H3
InChIKeyQWALQCARWUYTJN-UHFFFAOYSA-N
MW832.66 g/mol
LogP9.80
Rot. Bonds7

About 5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-ethylpyrrolo[2,3-d]pyrimidin-4-amine;3-[(3,5-difluorophenyl)methyl]-8-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline

5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-ethylpyrrolo[2,3-d]pyrimidin-4-amine;3-[(3,5-difluorophenyl)methyl]-8-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline (PubChem CID 160534940) has the molecular formula C46H39BF6N6O2 and a molecular weight of 832.66 g/mol. Its IUPAC name is 5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-ethylpyrrolo[2,3-d]pyrimidin-4-amine;3-[(3,5-difluorophenyl)methyl]-8-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline.

Molecular Properties

Compound Name5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-ethylpyrrolo[2,3-d]pyrimidin-4-amine;3-[(3,5-difluorophenyl)methyl]-8-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline
PubChem CID160534940
Molecular FormulaC46H39BF6N6O2
Molecular Weight832.66 g/mol
Exact Mass832.31
IUPAC Name5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-ethylpyrrolo[2,3-d]pyrimidin-4-amine;3-[(3,5-difluorophenyl)methyl]-8-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline
SMILESCC1(C)OB(c2ccc3cc(Cc4cc(F)cc(F)c4)ncc3c2F)OC1(C)C.CCn1cc(-c2ccc3cc(Cc4cc(F)cc(F)c4)ncc3c2F)c2c(N)ncnc21
InChIInChI=1S/C24H18F3N5.C22H21BF3NO2/c1-2-32-11-20(21-23(28)30-12-31-24(21)32)18-4-3-14-8-17(29-10-19(14)22(18)27)7-13-5-15(25)9-16(26)6-13;1-21(2)22(3,4)29-23(28-21)19-6-5-14-10-17(27-12-18(14)20(19)26)9-13-7-15(24)11-16(25)8-13/h3-6,8-12H,2,7H2,1H3,(H2,28,30,31);5-8,10-12H,9H2,1-4H3
InChIKeyQWALQCARWUYTJN-UHFFFAOYSA-N
XLogP9.80
TPSA100.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.66
LogP ≤ 59.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-ethylpyrrolo[2,3-d]pyrimidin-4-amine;3-[(3,5-difluorophenyl)methyl]-8-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline with MolForge

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Related Compounds

2-N-isoquinolin-1-yl-6-N-[[3-(trifluoromethyl)phenyl]methyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117085618
6-fluoro-N-(6-fluoro-3-phenylimidazo[2,1-a]isoquinolin-2-yl)-3-phenyl-N-pyridin-4-ylimidazo[2,1-a]isoquinolin-2-amine
CID 71180835
(6-Amino-3-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid;6-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine
CID 89444866
7-(2,2-Difluorocyclopropyl)-5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 134189355
7-Cyclopropyl-5-[3-[(3,4-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 134189356
N-[3-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-fluoro-1-methylpyrrolo[3,2-c]pyridin-4-yl]-1,1-diphenylmethanimine
CID 134189365
7-Cyclopropyl-5-[8-fluoro-3-[1-(3-fluoro-5-methylphenyl)ethyl]isoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 134189371
5-[3-[(3,5-Difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-(1-methylazetidin-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 134189372
7-Cyclopropyl-5-[8-fluoro-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]isoquinolin-7-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 134189373
5-[3-[(3,5-Difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
CID 134189374
5-(3-Benzyl-8-fluoroisoquinolin-7-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
CID 134189382
5-[3-[(3,5-Difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 134189387

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-ethylpyrrolo[2,3-d]pyrimidin-4-amine;3-[(3,5-difluorophenyl)methyl]-8-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline?
The IUPAC name of 5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-ethylpyrrolo[2,3-d]pyrimidin-4-amine;3-[(3,5-difluorophenyl)methyl]-8-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline (CID 160534940) is 5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-ethylpyrrolo[2,3-d]pyrimidin-4-amine;3-[(3,5-difluorophenyl)methyl]-8-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline.
What is the SMILES notation for 5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-ethylpyrrolo[2,3-d]pyrimidin-4-amine;3-[(3,5-difluorophenyl)methyl]-8-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline?
The canonical SMILES for 5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-ethylpyrrolo[2,3-d]pyrimidin-4-amine;3-[(3,5-difluorophenyl)methyl]-8-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline is CC1(C)OB(c2ccc3cc(Cc4cc(F)cc(F)c4)ncc3c2F)OC1(C)C.CCn1cc(-c2ccc3cc(Cc4cc(F)cc(F)c4)ncc3c2F)c2c(N)ncnc21.
What is the InChIKey of 5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-ethylpyrrolo[2,3-d]pyrimidin-4-amine;3-[(3,5-difluorophenyl)methyl]-8-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline?
The InChIKey is QWALQCARWUYTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N5.C22H21BF3NO2/c1-2-32-11-20(21-23(28)30-12-31-24(21)32)18-4-3-14-8-17(29-10-19(14)22(18)27)7-13-5-15(25)9-16(26)6-13;1-21(2)22(3,4)29-23(28-21)19-6-5-14-10-17(27-12-18(14)20(19)26)9-13-7-15(24)11-16(25)8-13/h3-6,8-12H,2,7H2,1H3,(H2,28,30,31);5-8,10-12H,9H2,1-4H3.
What are the key properties of 5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-ethylpyrrolo[2,3-d]pyrimidin-4-amine;3-[(3,5-difluorophenyl)methyl]-8-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline?
5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-ethylpyrrolo[2,3-d]pyrimidin-4-amine;3-[(3,5-difluorophenyl)methyl]-8-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline has a molecular weight of 832.66 g/mol, XLogP of 9.80, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-ethylpyrrolo[2,3-d]pyrimidin-4-amine;3-[(3,5-difluorophenyl)methyl]-8-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline is sourced from PubChem (CID 160534940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).