8-chloro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-2-phenylisoquinolin-1-one

C27H25ClN6O2 — CID 66607709

IUPAC8-chloro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-2-phenylisoquinolin-1-one
SMILESC[C@H](Nc1ncnc2c1ncn2C1CCCCO1)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C27H25ClN6O2/c1-17(32-25-24-26(30-15-29-25)33(16-31-24)22-12-5-6-13-36-22)21-14-18-8-7-11-20(28)23(18)27(35)34(21)19-9-3-2-4-10-19/h2-4,7-11,14-17,22H,5-6,12-13H2,1H3,(H,29,30,32)/t17-,22?/m0/s1
InChIKeyPJQUELCFJJXYHV-LBOXEOMUSA-N
MW500.99 g/mol
LogP5.66
Rot. Bonds5

About 8-chloro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-2-phenylisoquinolin-1-one

8-chloro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-2-phenylisoquinolin-1-one (PubChem CID 66607709) has the molecular formula C27H25ClN6O2 and a molecular weight of 500.99 g/mol. Its IUPAC name is 8-chloro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name8-chloro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-2-phenylisoquinolin-1-one
PubChem CID66607709
Molecular FormulaC27H25ClN6O2
Molecular Weight500.99 g/mol
Exact Mass500.17
IUPAC Name8-chloro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-2-phenylisoquinolin-1-one
SMILESC[C@H](Nc1ncnc2c1ncn2C1CCCCO1)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C27H25ClN6O2/c1-17(32-25-24-26(30-15-29-25)33(16-31-24)22-12-5-6-13-36-22)21-14-18-8-7-11-20(28)23(18)27(35)34(21)19-9-3-2-4-10-19/h2-4,7-11,14-17,22H,5-6,12-13H2,1H3,(H,29,30,32)/t17-,22?/m0/s1
InChIKeyPJQUELCFJJXYHV-LBOXEOMUSA-N
XLogP5.66
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.99
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-2-phenylisoquinolin-1-one?
The IUPAC name of 8-chloro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-2-phenylisoquinolin-1-one (CID 66607709) is 8-chloro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-2-phenylisoquinolin-1-one.
What is the SMILES notation for 8-chloro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-2-phenylisoquinolin-1-one?
The canonical SMILES for 8-chloro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-2-phenylisoquinolin-1-one is C[C@H](Nc1ncnc2c1ncn2C1CCCCO1)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 8-chloro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-2-phenylisoquinolin-1-one?
The InChIKey is PJQUELCFJJXYHV-LBOXEOMUSA-N. The full InChI is InChI=1S/C27H25ClN6O2/c1-17(32-25-24-26(30-15-29-25)33(16-31-24)22-12-5-6-13-36-22)21-14-18-8-7-11-20(28)23(18)27(35)34(21)19-9-3-2-4-10-19/h2-4,7-11,14-17,22H,5-6,12-13H2,1H3,(H,29,30,32)/t17-,22?/m0/s1.
What are the key properties of 8-chloro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-2-phenylisoquinolin-1-one?
8-chloro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-2-phenylisoquinolin-1-one has a molecular weight of 500.99 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]-2-phenylisoquinolin-1-one is sourced from PubChem (CID 66607709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).