7-methyl-9-[[4-[(5-methyl-1,2-oxazol-3-yl)methoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one

C27H27N5O3 — CID 129139884

IUPAC7-methyl-9-[[4-[(5-methyl-1,2-oxazol-3-yl)methoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one
SMILESCc1cc(COc2ccc(Cn3c(=O)n(C)c4cnc(-c5ccccc5C(C)C)nc43)cc2)no1
InChIInChI=1S/C27H27N5O3/c1-17(2)22-7-5-6-8-23(22)25-28-14-24-26(29-25)32(27(33)31(24)4)15-19-9-11-21(12-10-19)34-16-20-13-18(3)35-30-20/h5-14,17H,15-16H2,1-4H3
InChIKeyCTVUGKGNUPKWQT-UHFFFAOYSA-N
MW469.55 g/mol
LogP4.84
Rot. Bonds7

About 7-methyl-9-[[4-[(5-methyl-1,2-oxazol-3-yl)methoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one

7-methyl-9-[[4-[(5-methyl-1,2-oxazol-3-yl)methoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one (PubChem CID 129139884) has the molecular formula C27H27N5O3 and a molecular weight of 469.55 g/mol. Its IUPAC name is 7-methyl-9-[[4-[(5-methyl-1,2-oxazol-3-yl)methoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one.

Molecular Properties

Compound Name7-methyl-9-[[4-[(5-methyl-1,2-oxazol-3-yl)methoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one
PubChem CID129139884
Molecular FormulaC27H27N5O3
Molecular Weight469.55 g/mol
Exact Mass469.21
IUPAC Name7-methyl-9-[[4-[(5-methyl-1,2-oxazol-3-yl)methoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one
SMILESCc1cc(COc2ccc(Cn3c(=O)n(C)c4cnc(-c5ccccc5C(C)C)nc43)cc2)no1
InChIInChI=1S/C27H27N5O3/c1-17(2)22-7-5-6-8-23(22)25-28-14-24-26(29-25)32(27(33)31(24)4)15-19-9-11-21(12-10-19)34-16-20-13-18(3)35-30-20/h5-14,17H,15-16H2,1-4H3
InChIKeyCTVUGKGNUPKWQT-UHFFFAOYSA-N
XLogP4.84
TPSA87.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-9-[[4-[(5-methyl-1,2-oxazol-3-yl)methoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one?
The IUPAC name of 7-methyl-9-[[4-[(5-methyl-1,2-oxazol-3-yl)methoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one (CID 129139884) is 7-methyl-9-[[4-[(5-methyl-1,2-oxazol-3-yl)methoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one.
What is the SMILES notation for 7-methyl-9-[[4-[(5-methyl-1,2-oxazol-3-yl)methoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one?
The canonical SMILES for 7-methyl-9-[[4-[(5-methyl-1,2-oxazol-3-yl)methoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one is Cc1cc(COc2ccc(Cn3c(=O)n(C)c4cnc(-c5ccccc5C(C)C)nc43)cc2)no1.
What is the InChIKey of 7-methyl-9-[[4-[(5-methyl-1,2-oxazol-3-yl)methoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one?
The InChIKey is CTVUGKGNUPKWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O3/c1-17(2)22-7-5-6-8-23(22)25-28-14-24-26(29-25)32(27(33)31(24)4)15-19-9-11-21(12-10-19)34-16-20-13-18(3)35-30-20/h5-14,17H,15-16H2,1-4H3.
What are the key properties of 7-methyl-9-[[4-[(5-methyl-1,2-oxazol-3-yl)methoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one?
7-methyl-9-[[4-[(5-methyl-1,2-oxazol-3-yl)methoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one has a molecular weight of 469.55 g/mol, XLogP of 4.84, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-9-[[4-[(5-methyl-1,2-oxazol-3-yl)methoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one is sourced from PubChem (CID 129139884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).