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

C24H20ClFN6O — CID 87693215

IUPACN-[(1S)-1-(1-chloro-5-fluoroisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine
SMILESCOc1ccc(Cn2cnc3c(N[C@@H](C)c4cc5c(F)cccc5c(Cl)n4)ncnc32)cc1
InChIInChI=1S/C24H20ClFN6O/c1-14(20-10-18-17(22(25)31-20)4-3-5-19(18)26)30-23-21-24(28-12-27-23)32(13-29-21)11-15-6-8-16(33-2)9-7-15/h3-10,12-14H,11H2,1-2H3,(H,27,28,30)/t14-/m0/s1
InChIKeyRWXCCIFLNRLAAM-AWEZNQCLSA-N
MW462.92 g/mol
LogP5.40
Rot. Bonds6

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

N-[(1S)-1-(1-chloro-5-fluoroisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine (PubChem CID 87693215) has the molecular formula C24H20ClFN6O and a molecular weight of 462.92 g/mol. Its IUPAC name is N-[(1S)-1-(1-chloro-5-fluoroisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine.

Molecular Properties

Compound NameN-[(1S)-1-(1-chloro-5-fluoroisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine
PubChem CID87693215
Molecular FormulaC24H20ClFN6O
Molecular Weight462.92 g/mol
Exact Mass462.14
IUPAC NameN-[(1S)-1-(1-chloro-5-fluoroisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine
SMILESCOc1ccc(Cn2cnc3c(N[C@@H](C)c4cc5c(F)cccc5c(Cl)n4)ncnc32)cc1
InChIInChI=1S/C24H20ClFN6O/c1-14(20-10-18-17(22(25)31-20)4-3-5-19(18)26)30-23-21-24(28-12-27-23)32(13-29-21)11-15-6-8-16(33-2)9-7-15/h3-10,12-14H,11H2,1-2H3,(H,27,28,30)/t14-/m0/s1
InChIKeyRWXCCIFLNRLAAM-AWEZNQCLSA-N
XLogP5.40
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.92
LogP ≤ 55.40
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-chloro-5-fluoroisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine?
The IUPAC name of N-[(1S)-1-(1-chloro-5-fluoroisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine (CID 87693215) is N-[(1S)-1-(1-chloro-5-fluoroisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine.
What is the SMILES notation for N-[(1S)-1-(1-chloro-5-fluoroisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine?
The canonical SMILES for N-[(1S)-1-(1-chloro-5-fluoroisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine is COc1ccc(Cn2cnc3c(N[C@@H](C)c4cc5c(F)cccc5c(Cl)n4)ncnc32)cc1.
What is the InChIKey of N-[(1S)-1-(1-chloro-5-fluoroisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine?
The InChIKey is RWXCCIFLNRLAAM-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H20ClFN6O/c1-14(20-10-18-17(22(25)31-20)4-3-5-19(18)26)30-23-21-24(28-12-27-23)32(13-29-21)11-15-6-8-16(33-2)9-7-15/h3-10,12-14H,11H2,1-2H3,(H,27,28,30)/t14-/m0/s1.
What are the key properties of N-[(1S)-1-(1-chloro-5-fluoroisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine?
N-[(1S)-1-(1-chloro-5-fluoroisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine has a molecular weight of 462.92 g/mol, XLogP of 5.40, 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-chloro-5-fluoroisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine is sourced from PubChem (CID 87693215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).