5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-(1-phenylethyl)-1,3-benzoxazol-2-one

C27H23N7O2 — CID 131964654

IUPAC5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-(1-phenylethyl)-1,3-benzoxazol-2-one
SMILESCCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4oc(=O)n(C(C)c5ccccc5)c4c3)ncnc21
InChIInChI=1S/C27H23N7O2/c1-4-33-25(20-13-28-17(3)29-14-20)32-24-23(30-15-31-26(24)33)19-10-11-22-21(12-19)34(27(35)36-22)16(2)18-8-6-5-7-9-18/h5-16H,4H2,1-3H3
InChIKeyFBRHKYVOTKHUMN-UHFFFAOYSA-N
MW477.53 g/mol
LogP4.80
Rot. Bonds5

About 5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-(1-phenylethyl)-1,3-benzoxazol-2-one

5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-(1-phenylethyl)-1,3-benzoxazol-2-one (PubChem CID 131964654) has the molecular formula C27H23N7O2 and a molecular weight of 477.53 g/mol. Its IUPAC name is 5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-(1-phenylethyl)-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-(1-phenylethyl)-1,3-benzoxazol-2-one
PubChem CID131964654
Molecular FormulaC27H23N7O2
Molecular Weight477.53 g/mol
Exact Mass477.19
IUPAC Name5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-(1-phenylethyl)-1,3-benzoxazol-2-one
SMILESCCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4oc(=O)n(C(C)c5ccccc5)c4c3)ncnc21
InChIInChI=1S/C27H23N7O2/c1-4-33-25(20-13-28-17(3)29-14-20)32-24-23(30-15-31-26(24)33)19-10-11-22-21(12-19)34(27(35)36-22)16(2)18-8-6-5-7-9-18/h5-16H,4H2,1-3H3
InChIKeyFBRHKYVOTKHUMN-UHFFFAOYSA-N
XLogP4.80
TPSA104.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.53
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-(1-phenylethyl)-1,3-benzoxazol-2-one?
The IUPAC name of 5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-(1-phenylethyl)-1,3-benzoxazol-2-one (CID 131964654) is 5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-(1-phenylethyl)-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-(1-phenylethyl)-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-(1-phenylethyl)-1,3-benzoxazol-2-one is CCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4oc(=O)n(C(C)c5ccccc5)c4c3)ncnc21.
What is the InChIKey of 5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-(1-phenylethyl)-1,3-benzoxazol-2-one?
The InChIKey is FBRHKYVOTKHUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N7O2/c1-4-33-25(20-13-28-17(3)29-14-20)32-24-23(30-15-31-26(24)33)19-10-11-22-21(12-19)34(27(35)36-22)16(2)18-8-6-5-7-9-18/h5-16H,4H2,1-3H3.
What are the key properties of 5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-(1-phenylethyl)-1,3-benzoxazol-2-one?
5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-(1-phenylethyl)-1,3-benzoxazol-2-one has a molecular weight of 477.53 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-3-(1-phenylethyl)-1,3-benzoxazol-2-one is sourced from PubChem (CID 131964654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).