2-(difluoromethyl)-1-ethyl-8-[4-[3-(3-methoxyphenyl)prop-2-ynoxy]phenyl]-7H-purin-6-one

C24H20F2N4O3 — CID 67135217

IUPAC2-(difluoromethyl)-1-ethyl-8-[4-[3-(3-methoxyphenyl)prop-2-ynoxy]phenyl]-7H-purin-6-one
SMILESCCn1c(C(F)F)nc2nc(-c3ccc(OCC#Cc4cccc(OC)c4)cc3)[nH]c2c1=O
InChIInChI=1S/C24H20F2N4O3/c1-3-30-23(20(25)26)29-22-19(24(30)31)27-21(28-22)16-9-11-17(12-10-16)33-13-5-7-15-6-4-8-18(14-15)32-2/h4,6,8-12,14,20H,3,13H2,1-2H3,(H,27,28)
InChIKeyLBUUBAPBYPPKEO-UHFFFAOYSA-N
MW450.45 g/mol
LogP4.18
Rot. Bonds6

About 2-(difluoromethyl)-1-ethyl-8-[4-[3-(3-methoxyphenyl)prop-2-ynoxy]phenyl]-7H-purin-6-one

2-(difluoromethyl)-1-ethyl-8-[4-[3-(3-methoxyphenyl)prop-2-ynoxy]phenyl]-7H-purin-6-one (PubChem CID 67135217) has the molecular formula C24H20F2N4O3 and a molecular weight of 450.45 g/mol. Its IUPAC name is 2-(difluoromethyl)-1-ethyl-8-[4-[3-(3-methoxyphenyl)prop-2-ynoxy]phenyl]-7H-purin-6-one.

Molecular Properties

Compound Name2-(difluoromethyl)-1-ethyl-8-[4-[3-(3-methoxyphenyl)prop-2-ynoxy]phenyl]-7H-purin-6-one
PubChem CID67135217
Molecular FormulaC24H20F2N4O3
Molecular Weight450.45 g/mol
Exact Mass450.15
IUPAC Name2-(difluoromethyl)-1-ethyl-8-[4-[3-(3-methoxyphenyl)prop-2-ynoxy]phenyl]-7H-purin-6-one
SMILESCCn1c(C(F)F)nc2nc(-c3ccc(OCC#Cc4cccc(OC)c4)cc3)[nH]c2c1=O
InChIInChI=1S/C24H20F2N4O3/c1-3-30-23(20(25)26)29-22-19(24(30)31)27-21(28-22)16-9-11-17(12-10-16)33-13-5-7-15-6-4-8-18(14-15)32-2/h4,6,8-12,14,20H,3,13H2,1-2H3,(H,27,28)
InChIKeyLBUUBAPBYPPKEO-UHFFFAOYSA-N
XLogP4.18
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-1-ethyl-8-[4-[3-(3-methoxyphenyl)prop-2-ynoxy]phenyl]-7H-purin-6-one?
The IUPAC name of 2-(difluoromethyl)-1-ethyl-8-[4-[3-(3-methoxyphenyl)prop-2-ynoxy]phenyl]-7H-purin-6-one (CID 67135217) is 2-(difluoromethyl)-1-ethyl-8-[4-[3-(3-methoxyphenyl)prop-2-ynoxy]phenyl]-7H-purin-6-one.
What is the SMILES notation for 2-(difluoromethyl)-1-ethyl-8-[4-[3-(3-methoxyphenyl)prop-2-ynoxy]phenyl]-7H-purin-6-one?
The canonical SMILES for 2-(difluoromethyl)-1-ethyl-8-[4-[3-(3-methoxyphenyl)prop-2-ynoxy]phenyl]-7H-purin-6-one is CCn1c(C(F)F)nc2nc(-c3ccc(OCC#Cc4cccc(OC)c4)cc3)[nH]c2c1=O.
What is the InChIKey of 2-(difluoromethyl)-1-ethyl-8-[4-[3-(3-methoxyphenyl)prop-2-ynoxy]phenyl]-7H-purin-6-one?
The InChIKey is LBUUBAPBYPPKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N4O3/c1-3-30-23(20(25)26)29-22-19(24(30)31)27-21(28-22)16-9-11-17(12-10-16)33-13-5-7-15-6-4-8-18(14-15)32-2/h4,6,8-12,14,20H,3,13H2,1-2H3,(H,27,28).
What are the key properties of 2-(difluoromethyl)-1-ethyl-8-[4-[3-(3-methoxyphenyl)prop-2-ynoxy]phenyl]-7H-purin-6-one?
2-(difluoromethyl)-1-ethyl-8-[4-[3-(3-methoxyphenyl)prop-2-ynoxy]phenyl]-7H-purin-6-one has a molecular weight of 450.45 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-1-ethyl-8-[4-[3-(3-methoxyphenyl)prop-2-ynoxy]phenyl]-7H-purin-6-one is sourced from PubChem (CID 67135217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).