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

C24H23N7O2 — CID 131964869

IUPAC3-(1-cyclopropylethyl)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1,3-benzoxazol-2-one
SMILESCCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4oc(=O)n(C(C)C5CC5)c4c3)ncnc21
InChIInChI=1S/C24H23N7O2/c1-4-30-22(17-10-25-14(3)26-11-17)29-21-20(27-12-28-23(21)30)16-7-8-19-18(9-16)31(24(32)33-19)13(2)15-5-6-15/h7-13,15H,4-6H2,1-3H3
InChIKeyTYIFZEMNAFOHEC-UHFFFAOYSA-N
MW441.50 g/mol
LogP4.16
Rot. Bonds5

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

3-(1-cyclopropylethyl)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1,3-benzoxazol-2-one (PubChem CID 131964869) has the molecular formula C24H23N7O2 and a molecular weight of 441.50 g/mol. Its IUPAC name is 3-(1-cyclopropylethyl)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-(1-cyclopropylethyl)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1,3-benzoxazol-2-one
PubChem CID131964869
Molecular FormulaC24H23N7O2
Molecular Weight441.50 g/mol
Exact Mass441.19
IUPAC Name3-(1-cyclopropylethyl)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1,3-benzoxazol-2-one
SMILESCCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4oc(=O)n(C(C)C5CC5)c4c3)ncnc21
InChIInChI=1S/C24H23N7O2/c1-4-30-22(17-10-25-14(3)26-11-17)29-21-20(27-12-28-23(21)30)16-7-8-19-18(9-16)31(24(32)33-19)13(2)15-5-6-15/h7-13,15H,4-6H2,1-3H3
InChIKeyTYIFZEMNAFOHEC-UHFFFAOYSA-N
XLogP4.16
TPSA104.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.50
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(1-cyclopropylethyl)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-(1-cyclopropylethyl)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1,3-benzoxazol-2-one (CID 131964869) is 3-(1-cyclopropylethyl)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-(1-cyclopropylethyl)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-(1-cyclopropylethyl)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1,3-benzoxazol-2-one is CCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4oc(=O)n(C(C)C5CC5)c4c3)ncnc21.
What is the InChIKey of 3-(1-cyclopropylethyl)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1,3-benzoxazol-2-one?
The InChIKey is TYIFZEMNAFOHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7O2/c1-4-30-22(17-10-25-14(3)26-11-17)29-21-20(27-12-28-23(21)30)16-7-8-19-18(9-16)31(24(32)33-19)13(2)15-5-6-15/h7-13,15H,4-6H2,1-3H3.
What are the key properties of 3-(1-cyclopropylethyl)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1,3-benzoxazol-2-one?
3-(1-cyclopropylethyl)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1,3-benzoxazol-2-one has a molecular weight of 441.50 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyclopropylethyl)-5-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 131964869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).