2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]-8-pyrazol-1-ylisoquinolin-1-one

C25H20N8O — CID 77153722

IUPAC2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]-8-pyrazol-1-ylisoquinolin-1-one
SMILESCC(Nc1ncnc2nc[nH]c12)c1cc2cccc(-n3cccn3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C25H20N8O/c1-16(31-24-22-23(27-14-26-22)28-15-29-24)20-13-17-7-5-10-19(32-12-6-11-30-32)21(17)25(34)33(20)18-8-3-2-4-9-18/h2-16H,1H3,(H2,26,27,28,29,31)
InChIKeyAAKXBEVPFWYZQD-UHFFFAOYSA-N
MW448.49 g/mol
LogP4.02
Rot. Bonds5

About 2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]-8-pyrazol-1-ylisoquinolin-1-one

2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]-8-pyrazol-1-ylisoquinolin-1-one (PubChem CID 77153722) has the molecular formula C25H20N8O and a molecular weight of 448.49 g/mol. Its IUPAC name is 2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]-8-pyrazol-1-ylisoquinolin-1-one.

Molecular Properties

Compound Name2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]-8-pyrazol-1-ylisoquinolin-1-one
PubChem CID77153722
Molecular FormulaC25H20N8O
Molecular Weight448.49 g/mol
Exact Mass448.18
IUPAC Name2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]-8-pyrazol-1-ylisoquinolin-1-one
SMILESCC(Nc1ncnc2nc[nH]c12)c1cc2cccc(-n3cccn3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C25H20N8O/c1-16(31-24-22-23(27-14-26-22)28-15-29-24)20-13-17-7-5-10-19(32-12-6-11-30-32)21(17)25(34)33(20)18-8-3-2-4-9-18/h2-16H,1H3,(H2,26,27,28,29,31)
InChIKeyAAKXBEVPFWYZQD-UHFFFAOYSA-N
XLogP4.02
TPSA106.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

8-ethenyl-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 54673225
8-ethenyl-2-phenyl-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 66615528
8-(2-methyl-4-pyridinyl)-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 66615541
8-(1-methylpyrazol-4-yl)-2-phenyl-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 66615563
2-(3,5-dichlorophenyl)-8-fluoro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 118044045
8-(oxan-4-ylamino)-2-phenyl-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 66615572
8-chloro-2-(2-fluoro-3-pyridinyl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 118044016
8-chloro-3-[(1S)-2-methyl-1-(7H-purin-6-ylamino)propyl]-2-phenylisoquinolin-1-one
CID 50905710
2-(2,5-difluorophenyl)-8-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 118044308
8-methyl-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 67950705
8-chloro-2-(4-chlorophenyl)-7-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 118044076
8-methyl-2-propan-2-yl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 58008703

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]-8-pyrazol-1-ylisoquinolin-1-one?
The IUPAC name of 2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]-8-pyrazol-1-ylisoquinolin-1-one (CID 77153722) is 2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]-8-pyrazol-1-ylisoquinolin-1-one.
What is the SMILES notation for 2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]-8-pyrazol-1-ylisoquinolin-1-one?
The canonical SMILES for 2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]-8-pyrazol-1-ylisoquinolin-1-one is CC(Nc1ncnc2nc[nH]c12)c1cc2cccc(-n3cccn3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]-8-pyrazol-1-ylisoquinolin-1-one?
The InChIKey is AAKXBEVPFWYZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N8O/c1-16(31-24-22-23(27-14-26-22)28-15-29-24)20-13-17-7-5-10-19(32-12-6-11-30-32)21(17)25(34)33(20)18-8-3-2-4-9-18/h2-16H,1H3,(H2,26,27,28,29,31).
What are the key properties of 2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]-8-pyrazol-1-ylisoquinolin-1-one?
2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]-8-pyrazol-1-ylisoquinolin-1-one has a molecular weight of 448.49 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]-8-pyrazol-1-ylisoquinolin-1-one is sourced from PubChem (CID 77153722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).