2-[6-[(3-phenylbenzoyl)amino]purin-9-yl]ethyl acetate

C22H19N5O3 — CID 122531262

IUPAC2-[6-[(3-phenylbenzoyl)amino]purin-9-yl]ethyl acetate
SMILESCC(=O)OCCn1cnc2c(NC(=O)c3cccc(-c4ccccc4)c3)ncnc21
InChIInChI=1S/C22H19N5O3/c1-15(28)30-11-10-27-14-25-19-20(23-13-24-21(19)27)26-22(29)18-9-5-8-17(12-18)16-6-3-2-4-7-16/h2-9,12-14H,10-11H2,1H3,(H,23,24,26,29)
InChIKeyFIDRVKVOKSGJBO-UHFFFAOYSA-N
MW401.43 g/mol
LogP3.31
Rot. Bonds6

About 2-[6-[(3-phenylbenzoyl)amino]purin-9-yl]ethyl acetate

2-[6-[(3-phenylbenzoyl)amino]purin-9-yl]ethyl acetate (PubChem CID 122531262) has the molecular formula C22H19N5O3 and a molecular weight of 401.43 g/mol. Its IUPAC name is 2-[6-[(3-phenylbenzoyl)amino]purin-9-yl]ethyl acetate.

Molecular Properties

Compound Name2-[6-[(3-phenylbenzoyl)amino]purin-9-yl]ethyl acetate
PubChem CID122531262
Molecular FormulaC22H19N5O3
Molecular Weight401.43 g/mol
Exact Mass401.15
IUPAC Name2-[6-[(3-phenylbenzoyl)amino]purin-9-yl]ethyl acetate
SMILESCC(=O)OCCn1cnc2c(NC(=O)c3cccc(-c4ccccc4)c3)ncnc21
InChIInChI=1S/C22H19N5O3/c1-15(28)30-11-10-27-14-25-19-20(23-13-24-21(19)27)26-22(29)18-9-5-8-17(12-18)16-6-3-2-4-7-16/h2-9,12-14H,10-11H2,1H3,(H,23,24,26,29)
InChIKeyFIDRVKVOKSGJBO-UHFFFAOYSA-N
XLogP3.31
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(3-phenylbenzoyl)amino]purin-9-yl]ethyl acetate?
The IUPAC name of 2-[6-[(3-phenylbenzoyl)amino]purin-9-yl]ethyl acetate (CID 122531262) is 2-[6-[(3-phenylbenzoyl)amino]purin-9-yl]ethyl acetate.
What is the SMILES notation for 2-[6-[(3-phenylbenzoyl)amino]purin-9-yl]ethyl acetate?
The canonical SMILES for 2-[6-[(3-phenylbenzoyl)amino]purin-9-yl]ethyl acetate is CC(=O)OCCn1cnc2c(NC(=O)c3cccc(-c4ccccc4)c3)ncnc21.
What is the InChIKey of 2-[6-[(3-phenylbenzoyl)amino]purin-9-yl]ethyl acetate?
The InChIKey is FIDRVKVOKSGJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O3/c1-15(28)30-11-10-27-14-25-19-20(23-13-24-21(19)27)26-22(29)18-9-5-8-17(12-18)16-6-3-2-4-7-16/h2-9,12-14H,10-11H2,1H3,(H,23,24,26,29).
What are the key properties of 2-[6-[(3-phenylbenzoyl)amino]purin-9-yl]ethyl acetate?
2-[6-[(3-phenylbenzoyl)amino]purin-9-yl]ethyl acetate has a molecular weight of 401.43 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(3-phenylbenzoyl)amino]purin-9-yl]ethyl acetate is sourced from PubChem (CID 122531262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).