6-[4-(2,4-dimethyl-1,3-oxazol-5-yl)phenoxy]-5-methyl-1-[(3R)-oxan-3-yl]pyrazolo[5,4-d]pyrimidin-4-one

C22H23N5O4 — CID 138679493

IUPAC6-[4-(2,4-dimethyl-1,3-oxazol-5-yl)phenoxy]-5-methyl-1-[(3R)-oxan-3-yl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1nc(C)c(-c2ccc(Oc3nc4c(cnn4[C@@H]4CCCOC4)c(=O)n3C)cc2)o1
InChIInChI=1S/C22H23N5O4/c1-13-19(30-14(2)24-13)15-6-8-17(9-7-15)31-22-25-20-18(21(28)26(22)3)11-23-27(20)16-5-4-10-29-12-16/h6-9,11,16H,4-5,10,12H2,1-3H3/t16-/m1/s1
InChIKeySEHIIXJIPYOULU-MRXNPFEDSA-N
MW421.46 g/mol
LogP3.55
Rot. Bonds4

About 6-[4-(2,4-dimethyl-1,3-oxazol-5-yl)phenoxy]-5-methyl-1-[(3R)-oxan-3-yl]pyrazolo[5,4-d]pyrimidin-4-one

6-[4-(2,4-dimethyl-1,3-oxazol-5-yl)phenoxy]-5-methyl-1-[(3R)-oxan-3-yl]pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 138679493) has the molecular formula C22H23N5O4 and a molecular weight of 421.46 g/mol. Its IUPAC name is 6-[4-(2,4-dimethyl-1,3-oxazol-5-yl)phenoxy]-5-methyl-1-[(3R)-oxan-3-yl]pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[4-(2,4-dimethyl-1,3-oxazol-5-yl)phenoxy]-5-methyl-1-[(3R)-oxan-3-yl]pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID138679493
Molecular FormulaC22H23N5O4
Molecular Weight421.46 g/mol
Exact Mass421.18
IUPAC Name6-[4-(2,4-dimethyl-1,3-oxazol-5-yl)phenoxy]-5-methyl-1-[(3R)-oxan-3-yl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1nc(C)c(-c2ccc(Oc3nc4c(cnn4[C@@H]4CCCOC4)c(=O)n3C)cc2)o1
InChIInChI=1S/C22H23N5O4/c1-13-19(30-14(2)24-13)15-6-8-17(9-7-15)31-22-25-20-18(21(28)26(22)3)11-23-27(20)16-5-4-10-29-12-16/h6-9,11,16H,4-5,10,12H2,1-3H3/t16-/m1/s1
InChIKeySEHIIXJIPYOULU-MRXNPFEDSA-N
XLogP3.55
TPSA97.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(2,4-dimethyl-1,3-oxazol-5-yl)phenoxy]-5-methyl-1-[(3R)-oxan-3-yl]pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[4-(2,4-dimethyl-1,3-oxazol-5-yl)phenoxy]-5-methyl-1-[(3R)-oxan-3-yl]pyrazolo[5,4-d]pyrimidin-4-one (CID 138679493) is 6-[4-(2,4-dimethyl-1,3-oxazol-5-yl)phenoxy]-5-methyl-1-[(3R)-oxan-3-yl]pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[4-(2,4-dimethyl-1,3-oxazol-5-yl)phenoxy]-5-methyl-1-[(3R)-oxan-3-yl]pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[4-(2,4-dimethyl-1,3-oxazol-5-yl)phenoxy]-5-methyl-1-[(3R)-oxan-3-yl]pyrazolo[5,4-d]pyrimidin-4-one is Cc1nc(C)c(-c2ccc(Oc3nc4c(cnn4[C@@H]4CCCOC4)c(=O)n3C)cc2)o1.
What is the InChIKey of 6-[4-(2,4-dimethyl-1,3-oxazol-5-yl)phenoxy]-5-methyl-1-[(3R)-oxan-3-yl]pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is SEHIIXJIPYOULU-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H23N5O4/c1-13-19(30-14(2)24-13)15-6-8-17(9-7-15)31-22-25-20-18(21(28)26(22)3)11-23-27(20)16-5-4-10-29-12-16/h6-9,11,16H,4-5,10,12H2,1-3H3/t16-/m1/s1.
What are the key properties of 6-[4-(2,4-dimethyl-1,3-oxazol-5-yl)phenoxy]-5-methyl-1-[(3R)-oxan-3-yl]pyrazolo[5,4-d]pyrimidin-4-one?
6-[4-(2,4-dimethyl-1,3-oxazol-5-yl)phenoxy]-5-methyl-1-[(3R)-oxan-3-yl]pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 421.46 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2,4-dimethyl-1,3-oxazol-5-yl)phenoxy]-5-methyl-1-[(3R)-oxan-3-yl]pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 138679493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).