3-[1-(4-amino-3-iodo-2H-pyrazolo[4,3-d]pyrimidin-1-yl)ethyl]-8-chloro-2-phenylisoquinolin-1-one

C22H18ClIN6O — CID 142800135

IUPAC3-[1-(4-amino-3-iodo-2H-pyrazolo[4,3-d]pyrimidin-1-yl)ethyl]-8-chloro-2-phenylisoquinolin-1-one
SMILESCC(c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1)N1NC(I)=C2C1=CN=CN2N
InChIInChI=1S/C22H18ClIN6O/c1-13(30-18-11-26-12-28(25)20(18)21(24)27-30)17-10-14-6-5-9-16(23)19(14)22(31)29(17)15-7-3-2-4-8-15/h2-13,27H,25H2,1H3
InChIKeyZXNBIWNYHOOWAF-UHFFFAOYSA-N
MW544.78 g/mol
LogP4.19
Rot. Bonds3

About 3-[1-(4-amino-3-iodo-2H-pyrazolo[4,3-d]pyrimidin-1-yl)ethyl]-8-chloro-2-phenylisoquinolin-1-one

3-[1-(4-amino-3-iodo-2H-pyrazolo[4,3-d]pyrimidin-1-yl)ethyl]-8-chloro-2-phenylisoquinolin-1-one (PubChem CID 142800135) has the molecular formula C22H18ClIN6O and a molecular weight of 544.78 g/mol. Its IUPAC name is 3-[1-(4-amino-3-iodo-2H-pyrazolo[4,3-d]pyrimidin-1-yl)ethyl]-8-chloro-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name3-[1-(4-amino-3-iodo-2H-pyrazolo[4,3-d]pyrimidin-1-yl)ethyl]-8-chloro-2-phenylisoquinolin-1-one
PubChem CID142800135
Molecular FormulaC22H18ClIN6O
Molecular Weight544.78 g/mol
Exact Mass544.03
IUPAC Name3-[1-(4-amino-3-iodo-2H-pyrazolo[4,3-d]pyrimidin-1-yl)ethyl]-8-chloro-2-phenylisoquinolin-1-one
SMILESCC(c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1)N1NC(I)=C2C1=CN=CN2N
InChIInChI=1S/C22H18ClIN6O/c1-13(30-18-11-26-12-28(25)20(18)21(24)27-30)17-10-14-6-5-9-16(23)19(14)22(31)29(17)15-7-3-2-4-8-15/h2-13,27H,25H2,1H3
InChIKeyZXNBIWNYHOOWAF-UHFFFAOYSA-N
XLogP4.19
TPSA78.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.78
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

3-[(1S)-1-(2-amino-8-oxo-7H-purin-9-yl)ethyl]-8-chloro-2-phenylisoquinolin-1-one
CID 71232809
8-chloro-3-[1-(2-chloro-8-oxo-7H-purin-9-yl)ethyl]-2-phenylisoquinolin-1-one
CID 123677235
8-chloro-3-[(1S)-1-[(2,6-diaminopyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one
CID 58008991
3-[(1S)-1-aminoethyl]-8-chloro-2-(4-fluorophenyl)isoquinolin-1-one
CID 71232889
3-[(1S)-1-aminoethyl]-8-chloro-2-(3-chlorophenyl)isoquinolin-1-one
CID 168899867
3-[(1S)-1-[(4-amino-2-pyridinyl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one
CID 71273660
3-[(1R)-1-aminoethyl]sulfanyl-8-chloro-2-phenylisoquinolin-1-one
CID 144717299
3-[(1S)-1-aminoethyl]-8-chloro-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 71235928
8-chloro-3-[(1S)-1-[(1-methyl-2H-pyrimidin-5-yl)amino]ethyl]-2-phenylisoquinolin-1-one
CID 175124579
8-chloro-2-phenyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one
CID 123264128
3-(2-aminopropan-2-yl)-8-chloro-2-phenylisoquinolin-1-one
CID 163596536
2-amino-4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]-8H-pyrido[2,3-d]pyrimidin-5-one
CID 134427662

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-amino-3-iodo-2H-pyrazolo[4,3-d]pyrimidin-1-yl)ethyl]-8-chloro-2-phenylisoquinolin-1-one?
The IUPAC name of 3-[1-(4-amino-3-iodo-2H-pyrazolo[4,3-d]pyrimidin-1-yl)ethyl]-8-chloro-2-phenylisoquinolin-1-one (CID 142800135) is 3-[1-(4-amino-3-iodo-2H-pyrazolo[4,3-d]pyrimidin-1-yl)ethyl]-8-chloro-2-phenylisoquinolin-1-one.
What is the SMILES notation for 3-[1-(4-amino-3-iodo-2H-pyrazolo[4,3-d]pyrimidin-1-yl)ethyl]-8-chloro-2-phenylisoquinolin-1-one?
The canonical SMILES for 3-[1-(4-amino-3-iodo-2H-pyrazolo[4,3-d]pyrimidin-1-yl)ethyl]-8-chloro-2-phenylisoquinolin-1-one is CC(c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1)N1NC(I)=C2C1=CN=CN2N.
What is the InChIKey of 3-[1-(4-amino-3-iodo-2H-pyrazolo[4,3-d]pyrimidin-1-yl)ethyl]-8-chloro-2-phenylisoquinolin-1-one?
The InChIKey is ZXNBIWNYHOOWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClIN6O/c1-13(30-18-11-26-12-28(25)20(18)21(24)27-30)17-10-14-6-5-9-16(23)19(14)22(31)29(17)15-7-3-2-4-8-15/h2-13,27H,25H2,1H3.
What are the key properties of 3-[1-(4-amino-3-iodo-2H-pyrazolo[4,3-d]pyrimidin-1-yl)ethyl]-8-chloro-2-phenylisoquinolin-1-one?
3-[1-(4-amino-3-iodo-2H-pyrazolo[4,3-d]pyrimidin-1-yl)ethyl]-8-chloro-2-phenylisoquinolin-1-one has a molecular weight of 544.78 g/mol, XLogP of 4.19, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-amino-3-iodo-2H-pyrazolo[4,3-d]pyrimidin-1-yl)ethyl]-8-chloro-2-phenylisoquinolin-1-one is sourced from PubChem (CID 142800135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).