1-[2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-phenoxyanilino)purin-9-yl]ethyl]pyrrolidin-2-one

C28H27N7O3 — CID 117079800

IUPAC1-[2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-phenoxyanilino)purin-9-yl]ethyl]pyrrolidin-2-one
SMILESCc1noc(C)c1-c1nc(Nc2ccc(Oc3ccccc3)cc2)c2ncn(CCN3CCCC3=O)c2n1
InChIInChI=1S/C28H27N7O3/c1-18-24(19(2)38-33-18)26-31-27(30-20-10-12-22(13-11-20)37-21-7-4-3-5-8-21)25-28(32-26)35(17-29-25)16-15-34-14-6-9-23(34)36/h3-5,7-8,10-13,17H,6,9,14-16H2,1-2H3,(H,30,31,32)
InChIKeyCLTKGLQXPAEIPK-UHFFFAOYSA-N
MW509.57 g/mol
LogP5.26
Rot. Bonds8

About 1-[2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-phenoxyanilino)purin-9-yl]ethyl]pyrrolidin-2-one

1-[2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-phenoxyanilino)purin-9-yl]ethyl]pyrrolidin-2-one (PubChem CID 117079800) has the molecular formula C28H27N7O3 and a molecular weight of 509.57 g/mol. Its IUPAC name is 1-[2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-phenoxyanilino)purin-9-yl]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-phenoxyanilino)purin-9-yl]ethyl]pyrrolidin-2-one
PubChem CID117079800
Molecular FormulaC28H27N7O3
Molecular Weight509.57 g/mol
Exact Mass509.22
IUPAC Name1-[2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-phenoxyanilino)purin-9-yl]ethyl]pyrrolidin-2-one
SMILESCc1noc(C)c1-c1nc(Nc2ccc(Oc3ccccc3)cc2)c2ncn(CCN3CCCC3=O)c2n1
InChIInChI=1S/C28H27N7O3/c1-18-24(19(2)38-33-18)26-31-27(30-20-10-12-22(13-11-20)37-21-7-4-3-5-8-21)25-28(32-26)35(17-29-25)16-15-34-14-6-9-23(34)36/h3-5,7-8,10-13,17H,6,9,14-16H2,1-2H3,(H,30,31,32)
InChIKeyCLTKGLQXPAEIPK-UHFFFAOYSA-N
XLogP5.26
TPSA111.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.57
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-phenoxyanilino)purin-9-yl]ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-phenoxyanilino)purin-9-yl]ethyl]pyrrolidin-2-one (CID 117079800) is 1-[2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-phenoxyanilino)purin-9-yl]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-phenoxyanilino)purin-9-yl]ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-phenoxyanilino)purin-9-yl]ethyl]pyrrolidin-2-one is Cc1noc(C)c1-c1nc(Nc2ccc(Oc3ccccc3)cc2)c2ncn(CCN3CCCC3=O)c2n1.
What is the InChIKey of 1-[2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-phenoxyanilino)purin-9-yl]ethyl]pyrrolidin-2-one?
The InChIKey is CLTKGLQXPAEIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O3/c1-18-24(19(2)38-33-18)26-31-27(30-20-10-12-22(13-11-20)37-21-7-4-3-5-8-21)25-28(32-26)35(17-29-25)16-15-34-14-6-9-23(34)36/h3-5,7-8,10-13,17H,6,9,14-16H2,1-2H3,(H,30,31,32).
What are the key properties of 1-[2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-phenoxyanilino)purin-9-yl]ethyl]pyrrolidin-2-one?
1-[2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-phenoxyanilino)purin-9-yl]ethyl]pyrrolidin-2-one has a molecular weight of 509.57 g/mol, XLogP of 5.26, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(4-phenoxyanilino)purin-9-yl]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 117079800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).