N-[(1S)-1-(8-chloro-1-methylisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine

C25H23ClN6O — CID 68748691

IUPACN-[(1S)-1-(8-chloro-1-methylisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine
SMILESCOc1ccc(Cn2cnc3c(N[C@@H](C)c4cc5cccc(Cl)c5c(C)n4)ncnc32)cc1
InChIInChI=1S/C25H23ClN6O/c1-15(21-11-18-5-4-6-20(26)22(18)16(2)30-21)31-24-23-25(28-13-27-24)32(14-29-23)12-17-7-9-19(33-3)10-8-17/h4-11,13-15H,12H2,1-3H3,(H,27,28,31)/t15-/m0/s1
InChIKeyIYHJKPMZYGYNKZ-HNNXBMFYSA-N
MW458.95 g/mol
LogP5.57
Rot. Bonds6

About N-[(1S)-1-(8-chloro-1-methylisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine

N-[(1S)-1-(8-chloro-1-methylisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine (PubChem CID 68748691) has the molecular formula C25H23ClN6O and a molecular weight of 458.95 g/mol. Its IUPAC name is N-[(1S)-1-(8-chloro-1-methylisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine.

Molecular Properties

Compound NameN-[(1S)-1-(8-chloro-1-methylisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine
PubChem CID68748691
Molecular FormulaC25H23ClN6O
Molecular Weight458.95 g/mol
Exact Mass458.16
IUPAC NameN-[(1S)-1-(8-chloro-1-methylisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine
SMILESCOc1ccc(Cn2cnc3c(N[C@@H](C)c4cc5cccc(Cl)c5c(C)n4)ncnc32)cc1
InChIInChI=1S/C25H23ClN6O/c1-15(21-11-18-5-4-6-20(26)22(18)16(2)30-21)31-24-23-25(28-13-27-24)32(14-29-23)12-17-7-9-19(33-3)10-8-17/h4-11,13-15H,12H2,1-3H3,(H,27,28,31)/t15-/m0/s1
InChIKeyIYHJKPMZYGYNKZ-HNNXBMFYSA-N
XLogP5.57
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.95
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(8-chloro-1-methylisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine?
The IUPAC name of N-[(1S)-1-(8-chloro-1-methylisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine (CID 68748691) is N-[(1S)-1-(8-chloro-1-methylisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine.
What is the SMILES notation for N-[(1S)-1-(8-chloro-1-methylisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine?
The canonical SMILES for N-[(1S)-1-(8-chloro-1-methylisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine is COc1ccc(Cn2cnc3c(N[C@@H](C)c4cc5cccc(Cl)c5c(C)n4)ncnc32)cc1.
What is the InChIKey of N-[(1S)-1-(8-chloro-1-methylisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine?
The InChIKey is IYHJKPMZYGYNKZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H23ClN6O/c1-15(21-11-18-5-4-6-20(26)22(18)16(2)30-21)31-24-23-25(28-13-27-24)32(14-29-23)12-17-7-9-19(33-3)10-8-17/h4-11,13-15H,12H2,1-3H3,(H,27,28,31)/t15-/m0/s1.
What are the key properties of N-[(1S)-1-(8-chloro-1-methylisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine?
N-[(1S)-1-(8-chloro-1-methylisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine has a molecular weight of 458.95 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(8-chloro-1-methylisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine is sourced from PubChem (CID 68748691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).