6-chloro-3-fluoro-2-methylbenzoic acid;N-[(1S)-1-[8-chloro-5-fluoro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1S)-1-(1,8-dichloro-5-fluoroisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine;methane

C56H56Cl4F3N13O4 — CID 158541989

About 6-chloro-3-fluoro-2-methylbenzoic acid;N-[(1S)-1-[8-chloro-5-fluoro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1S)-1-(1,8-dichloro-5-fluoroisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine;methane

6-chloro-3-fluoro-2-methylbenzoic acid;N-[(1S)-1-[8-chloro-5-fluoro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1S)-1-(1,8-dichloro-5-fluoroisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine;methane (PubChem CID 158541989) has the molecular formula C56H56Cl4F3N13O4 and a molecular weight of 1173.96 g/mol. Its IUPAC name is 6-chloro-3-fluoro-2-methylbenzoic acid;N-[(1S)-1-[8-chloro-5-fluoro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1S)-1-(1,8-dichloro-5-fluoroisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine;methane.

Molecular Properties

• Compound Name: 6-chloro-3-fluoro-2-methylbenzoic acid;N-[(1S)-1-[8-chloro-5-fluoro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1S)-1-(1,8-dichloro-5-fluoroisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine;methane
• PubChem CID: 158541989
• Molecular Formula: C56H56Cl4F3N13O4
• Molecular Weight: 1173.96 g/mol
• Exact Mass: 1171.33
• IUPAC Name: 6-chloro-3-fluoro-2-methylbenzoic acid;N-[(1S)-1-[8-chloro-5-fluoro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1S)-1-(1,8-dichloro-5-fluoroisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine;methane
• SMILES: C.C.COc1ccc(Cn2cnc3c(N[C@@H](C)c4cc5c(F)ccc(Cl)c5c(Cl)n4)ncnc32)cc1.C[C@H](Nc1ncnc2nc[nH]c12)c1cc2c(F)ccc(Cl)c2c(CCN2CCOCC2)n1.Cc1c(F)ccc(Cl)c1C(=O)O
• InChI: InChI=1S/C24H19Cl2FN6O.C22H23ClFN7O.C8H6ClFO2.2CH4/c1-13(19-9-16-18(27)8-7-17(25)20(16)22(26)32-19)31-23-21-24(29-11-28-23)33(12-30-21)10-14-3-5-15(34-2)6-4-14;1-13(29-22-20-21(26-11-25-20)27-12-28-22)18-10-14-16(24)3-2-15(23)19(14)17(30-18)4-5-31-6-8-32-9-7-31;1-4-6(10)3-2-5(9)7(4)8(11)12;;/h3-9,11-13H,10H2,1-2H3,(H,28,29,31);2-3,10-13H,4-9H2,1H3,(H2,25,26,27,28,29);2-3H,1H3,(H,11,12);2*1H4/t2*13-;;;/m00.../s1
• InChIKey: HOQBSVSDJRAHBV-MLVRHCEQSA-N
• XLogP: 13.55
• TPSA: 206.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1173.96
LogP ≤ 5	13.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-fluoro-2-methylbenzoic acid;N-[(1S)-1-[8-chloro-5-fluoro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1S)-1-(1,8-dichloro-5-fluoroisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine;methane?

The IUPAC name of 6-chloro-3-fluoro-2-methylbenzoic acid;N-[(1S)-1-[8-chloro-5-fluoro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1S)-1-(1,8-dichloro-5-fluoroisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine;methane (CID 158541989) is 6-chloro-3-fluoro-2-methylbenzoic acid;N-[(1S)-1-[8-chloro-5-fluoro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1S)-1-(1,8-dichloro-5-fluoroisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine;methane.

What is the SMILES notation for 6-chloro-3-fluoro-2-methylbenzoic acid;N-[(1S)-1-[8-chloro-5-fluoro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1S)-1-(1,8-dichloro-5-fluoroisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine;methane?

The canonical SMILES for 6-chloro-3-fluoro-2-methylbenzoic acid;N-[(1S)-1-[8-chloro-5-fluoro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1S)-1-(1,8-dichloro-5-fluoroisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine;methane is C.C.COc1ccc(Cn2cnc3c(N[C@@H](C)c4cc5c(F)ccc(Cl)c5c(Cl)n4)ncnc32)cc1.C[C@H](Nc1ncnc2nc[nH]c12)c1cc2c(F)ccc(Cl)c2c(CCN2CCOCC2)n1.Cc1c(F)ccc(Cl)c1C(=O)O.

What is the InChIKey of 6-chloro-3-fluoro-2-methylbenzoic acid;N-[(1S)-1-[8-chloro-5-fluoro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1S)-1-(1,8-dichloro-5-fluoroisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine;methane?

The InChIKey is HOQBSVSDJRAHBV-MLVRHCEQSA-N. The full InChI is InChI=1S/C24H19Cl2FN6O.C22H23ClFN7O.C8H6ClFO2.2CH4/c1-13(19-9-16-18(27)8-7-17(25)20(16)22(26)32-19)31-23-21-24(29-11-28-23)33(12-30-21)10-14-3-5-15(34-2)6-4-14;1-13(29-22-20-21(26-11-25-20)27-12-28-22)18-10-14-16(24)3-2-15(23)19(14)17(30-18)4-5-31-6-8-32-9-7-31;1-4-6(10)3-2-5(9)7(4)8(11)12;;/h3-9,11-13H,10H2,1-2H3,(H,28,29,31);2-3,10-13H,4-9H2,1H3,(H2,25,26,27,28,29);2-3H,1H3,(H,11,12);2*1H4/t2*13-;;;/m00.../s1.

What are the key properties of 6-chloro-3-fluoro-2-methylbenzoic acid;N-[(1S)-1-[8-chloro-5-fluoro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1S)-1-(1,8-dichloro-5-fluoroisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine;methane?

6-chloro-3-fluoro-2-methylbenzoic acid;N-[(1S)-1-[8-chloro-5-fluoro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1S)-1-(1,8-dichloro-5-fluoroisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine;methane has a molecular weight of 1173.96 g/mol, XLogP of 13.55, 13 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-fluoro-2-methylbenzoic acid;N-[(1S)-1-[8-chloro-5-fluoro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine;N-[(1S)-1-(1,8-dichloro-5-fluoroisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine;methane is sourced from PubChem (CID 158541989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).