N-[(1S)-1-(1,8-dichloro-5-fluoroisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine

C24H19Cl2FN6O — CID 87693216

IUPACN-[(1S)-1-(1,8-dichloro-5-fluoroisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine
SMILESCOc1ccc(Cn2cnc3c(N[C@@H](C)c4cc5c(F)ccc(Cl)c5c(Cl)n4)ncnc32)cc1
InChIInChI=1S/C24H19Cl2FN6O/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/h3-9,11-13H,10H2,1-2H3,(H,28,29,31)/t13-/m0/s1
InChIKeySYAJHVDXNPOWEC-ZDUSSCGKSA-N
MW497.36 g/mol
LogP6.05
Rot. Bonds6

About N-[(1S)-1-(1,8-dichloro-5-fluoroisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine

N-[(1S)-1-(1,8-dichloro-5-fluoroisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine (PubChem CID 87693216) has the molecular formula C24H19Cl2FN6O and a molecular weight of 497.36 g/mol. Its IUPAC name is N-[(1S)-1-(1,8-dichloro-5-fluoroisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine.

Molecular Properties

Compound NameN-[(1S)-1-(1,8-dichloro-5-fluoroisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine
PubChem CID87693216
Molecular FormulaC24H19Cl2FN6O
Molecular Weight497.36 g/mol
Exact Mass496.10
IUPAC NameN-[(1S)-1-(1,8-dichloro-5-fluoroisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine
SMILESCOc1ccc(Cn2cnc3c(N[C@@H](C)c4cc5c(F)ccc(Cl)c5c(Cl)n4)ncnc32)cc1
InChIInChI=1S/C24H19Cl2FN6O/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/h3-9,11-13H,10H2,1-2H3,(H,28,29,31)/t13-/m0/s1
InChIKeySYAJHVDXNPOWEC-ZDUSSCGKSA-N
XLogP6.05
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.36
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1,8-dichloro-5-fluoroisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine?
The IUPAC name of N-[(1S)-1-(1,8-dichloro-5-fluoroisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine (CID 87693216) is N-[(1S)-1-(1,8-dichloro-5-fluoroisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine.
What is the SMILES notation for N-[(1S)-1-(1,8-dichloro-5-fluoroisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine?
The canonical SMILES for N-[(1S)-1-(1,8-dichloro-5-fluoroisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine is COc1ccc(Cn2cnc3c(N[C@@H](C)c4cc5c(F)ccc(Cl)c5c(Cl)n4)ncnc32)cc1.
What is the InChIKey of N-[(1S)-1-(1,8-dichloro-5-fluoroisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine?
The InChIKey is SYAJHVDXNPOWEC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H19Cl2FN6O/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/h3-9,11-13H,10H2,1-2H3,(H,28,29,31)/t13-/m0/s1.
What are the key properties of N-[(1S)-1-(1,8-dichloro-5-fluoroisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine?
N-[(1S)-1-(1,8-dichloro-5-fluoroisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine has a molecular weight of 497.36 g/mol, XLogP of 6.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1,8-dichloro-5-fluoroisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine is sourced from PubChem (CID 87693216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).