1-chloro-N-pyrimidin-4-ylisoquinoline-6-sulfonamide;1-(2-fluoro-5-methyl-3-pyridinyl)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide;2-fluoro-5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C44H40BClF2N10O6S2 — CID 159561908

IUPAC1-chloro-N-pyrimidin-4-ylisoquinoline-6-sulfonamide;1-(2-fluoro-5-methyl-3-pyridinyl)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide;2-fluoro-5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCc1cnc(F)c(-c2nccc3cc(S(=O)(=O)Nc4ccncn4)ccc23)c1.Cc1cnc(F)c(B2OC(C)(C)C(C)(C)O2)c1.O=S(=O)(Nc1ccncn1)c1ccc2c(Cl)nccc2c1
InChIInChI=1S/C19H14FN5O2S.C13H9ClN4O2S.C12H17BFNO2/c1-12-8-16(19(20)23-10-12)18-15-3-2-14(9-13(15)4-7-22-18)28(26,27)25-17-5-6-21-11-24-17;14-13-11-2-1-10(7-9(11)3-6-16-13)21(19,20)18-12-4-5-15-8-17-12;1-8-6-9(10(14)15-7-8)13-16-11(2,3)12(4,5)17-13/h2-11H,1H3,(H,21,24,25);1-8H,(H,15,17,18);6-7H,1-5H3
InChIKeyMGSOJGUVOUNJLC-UHFFFAOYSA-N
MW953.26 g/mol
LogP7.64
Rot. Bonds8

About 1-chloro-N-pyrimidin-4-ylisoquinoline-6-sulfonamide;1-(2-fluoro-5-methyl-3-pyridinyl)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide;2-fluoro-5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

1-chloro-N-pyrimidin-4-ylisoquinoline-6-sulfonamide;1-(2-fluoro-5-methyl-3-pyridinyl)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide;2-fluoro-5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 159561908) has the molecular formula C44H40BClF2N10O6S2 and a molecular weight of 953.26 g/mol. Its IUPAC name is 1-chloro-N-pyrimidin-4-ylisoquinoline-6-sulfonamide;1-(2-fluoro-5-methyl-3-pyridinyl)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide;2-fluoro-5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

Compound Name1-chloro-N-pyrimidin-4-ylisoquinoline-6-sulfonamide;1-(2-fluoro-5-methyl-3-pyridinyl)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide;2-fluoro-5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID159561908
Molecular FormulaC44H40BClF2N10O6S2
Molecular Weight953.26 g/mol
Exact Mass952.23
IUPAC Name1-chloro-N-pyrimidin-4-ylisoquinoline-6-sulfonamide;1-(2-fluoro-5-methyl-3-pyridinyl)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide;2-fluoro-5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCc1cnc(F)c(-c2nccc3cc(S(=O)(=O)Nc4ccncn4)ccc23)c1.Cc1cnc(F)c(B2OC(C)(C)C(C)(C)O2)c1.O=S(=O)(Nc1ccncn1)c1ccc2c(Cl)nccc2c1
InChIInChI=1S/C19H14FN5O2S.C13H9ClN4O2S.C12H17BFNO2/c1-12-8-16(19(20)23-10-12)18-15-3-2-14(9-13(15)4-7-22-18)28(26,27)25-17-5-6-21-11-24-17;14-13-11-2-1-10(7-9(11)3-6-16-13)21(19,20)18-12-4-5-15-8-17-12;1-8-6-9(10(14)15-7-8)13-16-11(2,3)12(4,5)17-13/h2-11H,1H3,(H,21,24,25);1-8H,(H,15,17,18);6-7H,1-5H3
InChIKeyMGSOJGUVOUNJLC-UHFFFAOYSA-N
XLogP7.64
TPSA213.92 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500953.26
LogP ≤ 57.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 1-chloro-N-pyrimidin-4-ylisoquinoline-6-sulfonamide;1-(2-fluoro-5-methyl-3-pyridinyl)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide;2-fluoro-5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine with MolForge

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Related Compounds

1-(2-Fluoro-5-methylpyridin-3-YL)-N-(pyrimidin-4-YL)isoquinoline-6-sulfonamide
CID 86687658
N-tert-butyl-3-[4-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]pyridin-2-yl]benzenesulfonamide;2-(2-chloropyridin-4-yl)-4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidine
CID 159313633
[2-[6-amino-3-(trifluoromethyl)-2-pyridinyl]phenyl]boronic acid;6-chloro-5-(trifluoromethyl)pyridin-2-amine;6-fluoropyridine-2-sulfonyl chloride;6-fluoro-N-[6-(2-pyrimidin-2-ylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide;6-(2-pyrimidin-2-ylphenyl)-5-(trifluoromethyl)pyridin-2-amine;4,4,5,5-tetramethyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane;2-(trifluoromethyl)pyrimidine
CID 165102989
2-[4-chloro-7-[ethyl(pyridin-2-ylmethyl)sulfamoyl]isoquinolin-1-yl]guanidine;1,4-dichloro-N-ethyl-N-(pyridin-2-ylmethyl)isoquinoline-7-sulfonamide
CID 91324249
4-chloropyrimidine;4-(cyclohexylmethyl)-N-methyl-3-pyrimidin-4-ylbenzenesulfonamide;4-(cyclohexylmethyl)-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 158305990
N-tert-butyl-5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide;N-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide;3-chloro-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine
CID 158532085
2-chloro-3-[(2,4-difluorophenyl)sulfonylmethyl]-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;N-[4-[6-chloro-5-[(2,4-difluorophenyl)sulfonylmethyl]-3-pyridinyl]-5-fluoro-2-pyridinyl]-2-methylpyrimidin-4-amine;N-(4-chloro-5-fluoro-2-pyridinyl)-2-methylpyrimidin-4-amine
CID 158940516
N-[4-[6-chloro-5-[(2,4-difluorophenyl)sulfonylmethyl]-4-methyl-3-pyridinyl]-5-fluoro-2-pyridinyl]-2-methylpyrimidin-4-amine;2-chloro-3-[(2,4-difluorophenyl)sulfonylmethyl]-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;N-(4-chloro-5-fluoro-2-pyridinyl)-2-methylpyrimidin-4-amine
CID 160760729
N-tert-butyl-5-[4-methyl-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide;N-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide;3-chloro-4-methyl-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine
CID 161466552
N-[4-[6-chloro-5-[(2,4-difluorophenyl)sulfonylmethyl]-4-methyl-3-pyridinyl]-5-fluoro-2-pyridinyl]-2-methylpyrimidin-4-amine;2-chloro-3-[(2,4-difluorophenyl)sulfonylmethyl]-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;N-(4-chloro-5-fluoro-2-pyridinyl)-2-methylpyrimidin-4-amine;methane
CID 161688680
N-tert-butyl-5-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide;N-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide;3-chloro-4-iodo-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine
CID 161722769
5-[1-(benzylamino)-3-methyl-8-phenylisoquinolin-4-yl]pyridine-3-sulfonamide;N-tert-butyl-5-(1,3-dichloro-8-phenylisoquinolin-4-yl)pyridine-3-sulfonamide;N-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide;1,3-dichloro-4-iodo-8-phenylisoquinoline
CID 161984779

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-pyrimidin-4-ylisoquinoline-6-sulfonamide;1-(2-fluoro-5-methyl-3-pyridinyl)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide;2-fluoro-5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The IUPAC name of 1-chloro-N-pyrimidin-4-ylisoquinoline-6-sulfonamide;1-(2-fluoro-5-methyl-3-pyridinyl)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide;2-fluoro-5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 159561908) is 1-chloro-N-pyrimidin-4-ylisoquinoline-6-sulfonamide;1-(2-fluoro-5-methyl-3-pyridinyl)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide;2-fluoro-5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
What is the SMILES notation for 1-chloro-N-pyrimidin-4-ylisoquinoline-6-sulfonamide;1-(2-fluoro-5-methyl-3-pyridinyl)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide;2-fluoro-5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The canonical SMILES for 1-chloro-N-pyrimidin-4-ylisoquinoline-6-sulfonamide;1-(2-fluoro-5-methyl-3-pyridinyl)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide;2-fluoro-5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is Cc1cnc(F)c(-c2nccc3cc(S(=O)(=O)Nc4ccncn4)ccc23)c1.Cc1cnc(F)c(B2OC(C)(C)C(C)(C)O2)c1.O=S(=O)(Nc1ccncn1)c1ccc2c(Cl)nccc2c1.
What is the InChIKey of 1-chloro-N-pyrimidin-4-ylisoquinoline-6-sulfonamide;1-(2-fluoro-5-methyl-3-pyridinyl)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide;2-fluoro-5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is MGSOJGUVOUNJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN5O2S.C13H9ClN4O2S.C12H17BFNO2/c1-12-8-16(19(20)23-10-12)18-15-3-2-14(9-13(15)4-7-22-18)28(26,27)25-17-5-6-21-11-24-17;14-13-11-2-1-10(7-9(11)3-6-16-13)21(19,20)18-12-4-5-15-8-17-12;1-8-6-9(10(14)15-7-8)13-16-11(2,3)12(4,5)17-13/h2-11H,1H3,(H,21,24,25);1-8H,(H,15,17,18);6-7H,1-5H3.
What are the key properties of 1-chloro-N-pyrimidin-4-ylisoquinoline-6-sulfonamide;1-(2-fluoro-5-methyl-3-pyridinyl)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide;2-fluoro-5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
1-chloro-N-pyrimidin-4-ylisoquinoline-6-sulfonamide;1-(2-fluoro-5-methyl-3-pyridinyl)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide;2-fluoro-5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 953.26 g/mol, XLogP of 7.64, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-pyrimidin-4-ylisoquinoline-6-sulfonamide;1-(2-fluoro-5-methyl-3-pyridinyl)-N-pyrimidin-4-ylisoquinoline-6-sulfonamide;2-fluoro-5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 159561908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).