N-[(1S)-1-[8-chloro-5-fluoro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine

C22H23ClFN7O — CID 69097655

IUPACN-[(1S)-1-[8-chloro-5-fluoro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine
SMILESC[C@H](Nc1ncnc2nc[nH]c12)c1cc2c(F)ccc(Cl)c2c(CCN2CCOCC2)n1
InChIInChI=1S/C22H23ClFN7O/c1-13(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/h2-3,10-13H,4-9H2,1H3,(H2,25,26,27,28,29)/t13-/m0/s1
InChIKeySAFIKZBMCUOOAC-ZDUSSCGKSA-N
MW455.93 g/mol
LogP3.74
Rot. Bonds6

About N-[(1S)-1-[8-chloro-5-fluoro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine

N-[(1S)-1-[8-chloro-5-fluoro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine (PubChem CID 69097655) has the molecular formula C22H23ClFN7O and a molecular weight of 455.93 g/mol. Its IUPAC name is N-[(1S)-1-[8-chloro-5-fluoro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-[(1S)-1-[8-chloro-5-fluoro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine
PubChem CID69097655
Molecular FormulaC22H23ClFN7O
Molecular Weight455.93 g/mol
Exact Mass455.16
IUPAC NameN-[(1S)-1-[8-chloro-5-fluoro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine
SMILESC[C@H](Nc1ncnc2nc[nH]c12)c1cc2c(F)ccc(Cl)c2c(CCN2CCOCC2)n1
InChIInChI=1S/C22H23ClFN7O/c1-13(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/h2-3,10-13H,4-9H2,1H3,(H2,25,26,27,28,29)/t13-/m0/s1
InChIKeySAFIKZBMCUOOAC-ZDUSSCGKSA-N
XLogP3.74
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.93
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[8-chloro-5-fluoro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine?
The IUPAC name of N-[(1S)-1-[8-chloro-5-fluoro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine (CID 69097655) is N-[(1S)-1-[8-chloro-5-fluoro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine.
What is the SMILES notation for N-[(1S)-1-[8-chloro-5-fluoro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine?
The canonical SMILES for N-[(1S)-1-[8-chloro-5-fluoro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine is C[C@H](Nc1ncnc2nc[nH]c12)c1cc2c(F)ccc(Cl)c2c(CCN2CCOCC2)n1.
What is the InChIKey of N-[(1S)-1-[8-chloro-5-fluoro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine?
The InChIKey is SAFIKZBMCUOOAC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H23ClFN7O/c1-13(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/h2-3,10-13H,4-9H2,1H3,(H2,25,26,27,28,29)/t13-/m0/s1.
What are the key properties of N-[(1S)-1-[8-chloro-5-fluoro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine?
N-[(1S)-1-[8-chloro-5-fluoro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine has a molecular weight of 455.93 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[8-chloro-5-fluoro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine is sourced from PubChem (CID 69097655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).