3-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-chloro-2H-isoquinolin-1-one

C16H14ClN7O — CID 123377877

IUPAC3-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-chloro-2H-isoquinolin-1-one
SMILESCC(Nc1nc(N)nc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)[nH]1
InChIInChI=1S/C16H14ClN7O/c1-7(21-14-12-13(20-6-19-12)23-16(18)24-14)10-5-8-3-2-4-9(17)11(8)15(25)22-10/h2-7H,1H3,(H,22,25)(H4,18,19,20,21,23,24)
InChIKeyXZMPWPRSYIHCRY-UHFFFAOYSA-N
MW355.79 g/mol
LogP2.60
Rot. Bonds3

About 3-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-chloro-2H-isoquinolin-1-one

3-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-chloro-2H-isoquinolin-1-one (PubChem CID 123377877) has the molecular formula C16H14ClN7O and a molecular weight of 355.79 g/mol. Its IUPAC name is 3-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-chloro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-chloro-2H-isoquinolin-1-one
PubChem CID123377877
Molecular FormulaC16H14ClN7O
Molecular Weight355.79 g/mol
Exact Mass355.09
IUPAC Name3-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-chloro-2H-isoquinolin-1-one
SMILESCC(Nc1nc(N)nc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)[nH]1
InChIInChI=1S/C16H14ClN7O/c1-7(21-14-12-13(20-6-19-12)23-16(18)24-14)10-5-8-3-2-4-9(17)11(8)15(25)22-10/h2-7H,1H3,(H,22,25)(H4,18,19,20,21,23,24)
InChIKeyXZMPWPRSYIHCRY-UHFFFAOYSA-N
XLogP2.60
TPSA125.37 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.79
LogP ≤ 52.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-chloro-2H-isoquinolin-1-one with MolForge

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Related Compounds

8-chloro-3-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-2H-isoquinolin-1-one
CID 123598288
2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2H-isoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 71291809
2-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one
CID 69374634
5-[[[3-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-chloroquinolin-2-yl]amino]methyl]pyrrolidin-2-one
CID 66822136
6-N-[1-(furan-2-yl)ethyl]-7H-purine-2,6-diamine
CID 104623197
1-[2-[[3-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-chloroquinolin-2-yl]amino]ethyl]imidazolidin-2-one
CID 46871215
6-N-[1-(5-chlorothiophen-2-yl)ethyl]-7H-purine-2,6-diamine
CID 104623268
3-(1-aminoethyl)-8-methyl-2-phenylisoquinolin-1-one;3-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;6-chloro-7H-purin-2-amine;methane
CID 158980434
6-N-(1-pyridin-2-ylethyl)-7H-purine-2,6-diamine
CID 115669349
2-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-5-methyl-3-phenylquinazolin-4-one
CID 11611303
2-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]propyl]-5-chloro-3-(2-methylphenyl)quinazolin-4-one
CID 118044212
2-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-6-methyl-3-phenylquinolizin-4-one
CID 118630884

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-chloro-2H-isoquinolin-1-one?
The IUPAC name of 3-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-chloro-2H-isoquinolin-1-one (CID 123377877) is 3-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-chloro-2H-isoquinolin-1-one.
What is the SMILES notation for 3-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-chloro-2H-isoquinolin-1-one?
The canonical SMILES for 3-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-chloro-2H-isoquinolin-1-one is CC(Nc1nc(N)nc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)[nH]1.
What is the InChIKey of 3-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-chloro-2H-isoquinolin-1-one?
The InChIKey is XZMPWPRSYIHCRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN7O/c1-7(21-14-12-13(20-6-19-12)23-16(18)24-14)10-5-8-3-2-4-9(17)11(8)15(25)22-10/h2-7H,1H3,(H,22,25)(H4,18,19,20,21,23,24).
What are the key properties of 3-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-chloro-2H-isoquinolin-1-one?
3-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-chloro-2H-isoquinolin-1-one has a molecular weight of 355.79 g/mol, XLogP of 2.60, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-chloro-2H-isoquinolin-1-one is sourced from PubChem (CID 123377877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).