N-[1-[8-chloro-1-(morpholin-4-ylmethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine

C21H22ClN7O — CID 76512557

IUPACN-[1-[8-chloro-1-(morpholin-4-ylmethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine
SMILESCC(Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(CN2CCOCC2)n1
InChIInChI=1S/C21H22ClN7O/c1-13(27-21-19-20(24-11-23-19)25-12-26-21)16-9-14-3-2-4-15(22)18(14)17(28-16)10-29-5-7-30-8-6-29/h2-4,9,11-13H,5-8,10H2,1H3,(H2,23,24,25,26,27)
InChIKeyFYYBBKFPXCKOFG-UHFFFAOYSA-N
MW423.91 g/mol
LogP3.56
Rot. Bonds5

About N-[1-[8-chloro-1-(morpholin-4-ylmethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine

N-[1-[8-chloro-1-(morpholin-4-ylmethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine (PubChem CID 76512557) has the molecular formula C21H22ClN7O and a molecular weight of 423.91 g/mol. Its IUPAC name is N-[1-[8-chloro-1-(morpholin-4-ylmethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-[1-[8-chloro-1-(morpholin-4-ylmethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine
PubChem CID76512557
Molecular FormulaC21H22ClN7O
Molecular Weight423.91 g/mol
Exact Mass423.16
IUPAC NameN-[1-[8-chloro-1-(morpholin-4-ylmethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine
SMILESCC(Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(CN2CCOCC2)n1
InChIInChI=1S/C21H22ClN7O/c1-13(27-21-19-20(24-11-23-19)25-12-26-21)16-9-14-3-2-4-15(22)18(14)17(28-16)10-29-5-7-30-8-6-29/h2-4,9,11-13H,5-8,10H2,1H3,(H2,23,24,25,26,27)
InChIKeyFYYBBKFPXCKOFG-UHFFFAOYSA-N
XLogP3.56
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.91
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]quinazolin-4-amine
CID 57329936
N-[(1S)-1-[8-chloro-1-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine
CID 57329864
N-[2-[8-chloro-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyethyl]acetamide
CID 68751254
N-[(1S)-1-(5-chloro-4-pyrrolidin-1-ylquinazolin-2-yl)ethyl]-7H-purin-6-amine
CID 71142696
8-chloro-2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-(oxan-4-yl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]-2-(2-pyrrolidin-1-ylethyl)isoquinolin-1-one
CID 161406452
8-methyl-2-(2-piperidin-1-ylethyl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 67950699
[1-methyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-8-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 69097747
8-chloro-2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 126698387
N-[4-(morpholin-4-ylmethyl)phenyl]-7H-purin-6-amine
CID 108773228
[8-chloro-3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone
CID 69097751
N-[(1S)-1-[8-(3,4-dihydropyridin-5-yl)-1-methylisoquinolin-3-yl]ethyl]-7H-purin-6-amine
CID 163979610
8-methyl-2-(oxan-4-yl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 58008982

Frequently Asked Questions

What is the IUPAC name of N-[1-[8-chloro-1-(morpholin-4-ylmethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine?
The IUPAC name of N-[1-[8-chloro-1-(morpholin-4-ylmethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine (CID 76512557) is N-[1-[8-chloro-1-(morpholin-4-ylmethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine.
What is the SMILES notation for N-[1-[8-chloro-1-(morpholin-4-ylmethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine?
The canonical SMILES for N-[1-[8-chloro-1-(morpholin-4-ylmethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine is CC(Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(CN2CCOCC2)n1.
What is the InChIKey of N-[1-[8-chloro-1-(morpholin-4-ylmethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine?
The InChIKey is FYYBBKFPXCKOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN7O/c1-13(27-21-19-20(24-11-23-19)25-12-26-21)16-9-14-3-2-4-15(22)18(14)17(28-16)10-29-5-7-30-8-6-29/h2-4,9,11-13H,5-8,10H2,1H3,(H2,23,24,25,26,27).
What are the key properties of N-[1-[8-chloro-1-(morpholin-4-ylmethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine?
N-[1-[8-chloro-1-(morpholin-4-ylmethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine has a molecular weight of 423.91 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[8-chloro-1-(morpholin-4-ylmethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine is sourced from PubChem (CID 76512557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).