3-[(4-chlorophenyl)methyl]-2-[4-(2,2-difluoroethoxy)anilino]-7-ethylpurin-6-one

C22H20ClF2N5O2 — CID 121389894

IUPAC3-[(4-chlorophenyl)methyl]-2-[4-(2,2-difluoroethoxy)anilino]-7-ethylpurin-6-one
SMILESCCn1cnc2c1c(=O)nc(Nc1ccc(OCC(F)F)cc1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C22H20ClF2N5O2/c1-2-29-13-26-20-19(29)21(31)28-22(30(20)11-14-3-5-15(23)6-4-14)27-16-7-9-17(10-8-16)32-12-18(24)25/h3-10,13,18H,2,11-12H2,1H3,(H,27,28,31)
InChIKeyYJXJKODWJLTKDZ-UHFFFAOYSA-N
MW459.88 g/mol
LogP4.70
Rot. Bonds8

About 3-[(4-chlorophenyl)methyl]-2-[4-(2,2-difluoroethoxy)anilino]-7-ethylpurin-6-one

3-[(4-chlorophenyl)methyl]-2-[4-(2,2-difluoroethoxy)anilino]-7-ethylpurin-6-one (PubChem CID 121389894) has the molecular formula C22H20ClF2N5O2 and a molecular weight of 459.88 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-2-[4-(2,2-difluoroethoxy)anilino]-7-ethylpurin-6-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-2-[4-(2,2-difluoroethoxy)anilino]-7-ethylpurin-6-one
PubChem CID121389894
Molecular FormulaC22H20ClF2N5O2
Molecular Weight459.88 g/mol
Exact Mass459.13
IUPAC Name3-[(4-chlorophenyl)methyl]-2-[4-(2,2-difluoroethoxy)anilino]-7-ethylpurin-6-one
SMILESCCn1cnc2c1c(=O)nc(Nc1ccc(OCC(F)F)cc1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C22H20ClF2N5O2/c1-2-29-13-26-20-19(29)21(31)28-22(30(20)11-14-3-5-15(23)6-4-14)27-16-7-9-17(10-8-16)32-12-18(24)25/h3-10,13,18H,2,11-12H2,1H3,(H,27,28,31)
InChIKeyYJXJKODWJLTKDZ-UHFFFAOYSA-N
XLogP4.70
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.88
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[(4-chlorophenyl)methyl]-2-[4-(2,2-difluoroethoxy)anilino]-7-ethylpurin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-2-[4-(2,2-difluoroethoxy)anilino]-7-ethylpurin-6-one?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-2-[4-(2,2-difluoroethoxy)anilino]-7-ethylpurin-6-one (CID 121389894) is 3-[(4-chlorophenyl)methyl]-2-[4-(2,2-difluoroethoxy)anilino]-7-ethylpurin-6-one.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-2-[4-(2,2-difluoroethoxy)anilino]-7-ethylpurin-6-one?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-2-[4-(2,2-difluoroethoxy)anilino]-7-ethylpurin-6-one is CCn1cnc2c1c(=O)nc(Nc1ccc(OCC(F)F)cc1)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-2-[4-(2,2-difluoroethoxy)anilino]-7-ethylpurin-6-one?
The InChIKey is YJXJKODWJLTKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF2N5O2/c1-2-29-13-26-20-19(29)21(31)28-22(30(20)11-14-3-5-15(23)6-4-14)27-16-7-9-17(10-8-16)32-12-18(24)25/h3-10,13,18H,2,11-12H2,1H3,(H,27,28,31).
What are the key properties of 3-[(4-chlorophenyl)methyl]-2-[4-(2,2-difluoroethoxy)anilino]-7-ethylpurin-6-one?
3-[(4-chlorophenyl)methyl]-2-[4-(2,2-difluoroethoxy)anilino]-7-ethylpurin-6-one has a molecular weight of 459.88 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-2-[4-(2,2-difluoroethoxy)anilino]-7-ethylpurin-6-one is sourced from PubChem (CID 121389894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).