7-[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione

C22H21F2N5O4 — CID 4875143

IUPAC7-[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
SMILESCc1cc(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c(C)n1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C22H21F2N5O4/c1-12-9-16(13(2)29(12)14-5-7-15(8-6-14)33-21(23)24)17(30)10-28-11-25-19-18(28)20(31)27(4)22(32)26(19)3/h5-9,11,21H,10H2,1-4H3
InChIKeyZMNYMFVRARZUGG-UHFFFAOYSA-N
MW457.44 g/mol
LogP2.33
Rot. Bonds6

About 7-[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione

7-[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 4875143) has the molecular formula C22H21F2N5O4 and a molecular weight of 457.44 g/mol. Its IUPAC name is 7-[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
PubChem CID4875143
Molecular FormulaC22H21F2N5O4
Molecular Weight457.44 g/mol
Exact Mass457.16
IUPAC Name7-[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
SMILESCc1cc(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c(C)n1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C22H21F2N5O4/c1-12-9-16(13(2)29(12)14-5-7-15(8-6-14)33-21(23)24)17(30)10-28-11-25-19-18(28)20(31)27(4)22(32)26(19)3/h5-9,11,21H,10H2,1-4H3
InChIKeyZMNYMFVRARZUGG-UHFFFAOYSA-N
XLogP2.33
TPSA93.05 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.44
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione (CID 4875143) is 7-[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione is Cc1cc(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c(C)n1-c1ccc(OC(F)F)cc1.
What is the InChIKey of 7-[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is ZMNYMFVRARZUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N5O4/c1-12-9-16(13(2)29(12)14-5-7-15(8-6-14)33-21(23)24)17(30)10-28-11-25-19-18(28)20(31)27(4)22(32)26(19)3/h5-9,11,21H,10H2,1-4H3.
What are the key properties of 7-[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione?
7-[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 457.44 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 4875143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).