5-methyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-4-one

C21H21N5O3 — CID 157095916

IUPAC5-methyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-4-one
SMILESCC1=NCc2ncn(Cc3nc([C@@H]4CO[C@@H](c5ccc(C)cc5)C4)no3)c(=O)c21
InChIInChI=1S/C21H21N5O3/c1-12-3-5-14(6-4-12)17-7-15(10-28-17)20-24-18(29-25-20)9-26-11-23-16-8-22-13(2)19(16)21(26)27/h3-6,11,15,17H,7-10H2,1-2H3/t15-,17+/m0/s1
InChIKeyRSBWFDLTMLDTHJ-DOTOQJQBSA-N
MW391.43 g/mol
LogP2.55
Rot. Bonds4

About 5-methyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-4-one

5-methyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-4-one (PubChem CID 157095916) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is 5-methyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-methyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-4-one
PubChem CID157095916
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC Name5-methyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-4-one
SMILESCC1=NCc2ncn(Cc3nc([C@@H]4CO[C@@H](c5ccc(C)cc5)C4)no3)c(=O)c21
InChIInChI=1S/C21H21N5O3/c1-12-3-5-14(6-4-12)17-7-15(10-28-17)20-24-18(29-25-20)9-26-11-23-16-8-22-13(2)19(16)21(26)27/h3-6,11,15,17H,7-10H2,1-2H3/t15-,17+/m0/s1
InChIKeyRSBWFDLTMLDTHJ-DOTOQJQBSA-N
XLogP2.55
TPSA95.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-methyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 5-methyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-4-one (CID 157095916) is 5-methyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-methyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 5-methyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-4-one is CC1=NCc2ncn(Cc3nc([C@@H]4CO[C@@H](c5ccc(C)cc5)C4)no3)c(=O)c21.
What is the InChIKey of 5-methyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-4-one?
The InChIKey is RSBWFDLTMLDTHJ-DOTOQJQBSA-N. The full InChI is InChI=1S/C21H21N5O3/c1-12-3-5-14(6-4-12)17-7-15(10-28-17)20-24-18(29-25-20)9-26-11-23-16-8-22-13(2)19(16)21(26)27/h3-6,11,15,17H,7-10H2,1-2H3/t15-,17+/m0/s1.
What are the key properties of 5-methyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-4-one?
5-methyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-4-one has a molecular weight of 391.43 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 157095916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).