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Duvelisib

C22H17ClN6O — CID 50905713

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Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC8-chloro-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
SMILESC[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C22H17ClN6O/c1-13(28-21-19-20(25-11-24-19)26-12-27-21)17-10-14-6-5-9-16(23)18(14)22(30)29(17)15-7-3-2-4-8-15/h2-13H,1H3,(H2,24,25,26,27,28)/t13-/m0/s1
InChIKeySJVQHLPISAIATJ-ZDUSSCGKSA-N
MW416.87 g/mol
LogP4.48
Rot. Bonds4

About Duvelisib

Duvelisib (PubChem CID 50905713) has the molecular formula C22H17ClN6O and a molecular weight of 416.87 g/mol. Its IUPAC name is 8-chloro-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one.

Molecular Properties

Compound NameDuvelisib
PubChem CID50905713
Molecular FormulaC22H17ClN6O
Molecular Weight416.87 g/mol
Exact Mass416.12
IUPAC Name8-chloro-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
SMILESC[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C22H17ClN6O/c1-13(28-21-19-20(25-11-24-19)26-12-27-21)17-10-14-6-5-9-16(23)18(14)22(30)29(17)15-7-3-2-4-8-15/h2-13H,1H3,(H2,24,25,26,27,28)/t13-/m0/s1
InChIKeySJVQHLPISAIATJ-ZDUSSCGKSA-N
XLogP4.48
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.87
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Idelalisib
CID 11625818
Acalisib
CID 11618268
Diphenyl purine derivative 2
CID 72713199
Diphenyl purine derivative 5
CID 72713196
Diphenyl purine derivative 3
CID 72713197
N-butyl-3-((6-(9H-purin-6-ylamino)hexanoyl)amino)benzamide
CID 24893974
N-[1-[8-(2-Chlorophenyl)-9-(4-chlorophenyl)-9H-purin-6-yl]-4-piperidinyl]benzamide
CID 71455551
5-chloro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 71655831
(S)-2-(1-(9H-Purin-6-ylamino)ethyl)-5-fluoro-3-phenylquinazolin-4(3H)-one
CID 118044236
3-phenyl-2-[1-(7H-purin-6-ylamino)ethyl]quinolizin-4-one
CID 118627731

Frequently Asked Questions

What is the IUPAC name of Duvelisib?
The IUPAC name of Duvelisib (CID 50905713) is 8-chloro-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one.
What is the SMILES notation for Duvelisib?
The canonical SMILES for Duvelisib is C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.
What is the InChIKey of Duvelisib?
The InChIKey is SJVQHLPISAIATJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H17ClN6O/c1-13(28-21-19-20(25-11-24-19)26-12-27-21)17-10-14-6-5-9-16(23)18(14)22(30)29(17)15-7-3-2-4-8-15/h2-13H,1H3,(H2,24,25,26,27,28)/t13-/m0/s1.
What are the key properties of Duvelisib?
Duvelisib has a molecular weight of 416.87 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Duvelisib is sourced from PubChem (CID 50905713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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