3-[(4-chlorophenyl)methyl]-2-[4-(1,3-difluoropropan-2-yloxy)anilino]-7-ethylpurin-6-one

C23H22ClF2N5O2 — CID 121389935

IUPAC3-[(4-chlorophenyl)methyl]-2-[4-(1,3-difluoropropan-2-yloxy)anilino]-7-ethylpurin-6-one
SMILESCCn1cnc2c1c(=O)nc(Nc1ccc(OC(CF)CF)cc1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C23H22ClF2N5O2/c1-2-30-14-27-21-20(30)22(32)29-23(31(21)13-15-3-5-16(24)6-4-15)28-17-7-9-18(10-8-17)33-19(11-25)12-26/h3-10,14,19H,2,11-13H2,1H3,(H,28,29,32)
InChIKeyKBIOIXYOLHOULM-UHFFFAOYSA-N
MW473.91 g/mol
LogP4.74
Rot. Bonds9

About 3-[(4-chlorophenyl)methyl]-2-[4-(1,3-difluoropropan-2-yloxy)anilino]-7-ethylpurin-6-one

3-[(4-chlorophenyl)methyl]-2-[4-(1,3-difluoropropan-2-yloxy)anilino]-7-ethylpurin-6-one (PubChem CID 121389935) has the molecular formula C23H22ClF2N5O2 and a molecular weight of 473.91 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-2-[4-(1,3-difluoropropan-2-yloxy)anilino]-7-ethylpurin-6-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-2-[4-(1,3-difluoropropan-2-yloxy)anilino]-7-ethylpurin-6-one
PubChem CID121389935
Molecular FormulaC23H22ClF2N5O2
Molecular Weight473.91 g/mol
Exact Mass473.14
IUPAC Name3-[(4-chlorophenyl)methyl]-2-[4-(1,3-difluoropropan-2-yloxy)anilino]-7-ethylpurin-6-one
SMILESCCn1cnc2c1c(=O)nc(Nc1ccc(OC(CF)CF)cc1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C23H22ClF2N5O2/c1-2-30-14-27-21-20(30)22(32)29-23(31(21)13-15-3-5-16(24)6-4-15)28-17-7-9-18(10-8-17)33-19(11-25)12-26/h3-10,14,19H,2,11-13H2,1H3,(H,28,29,32)
InChIKeyKBIOIXYOLHOULM-UHFFFAOYSA-N
XLogP4.74
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.91
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[(4-chlorophenyl)methyl]-2-[4-(1,3-difluoropropan-2-yloxy)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

Related Compounds

CID 11526889
CID 11526889
CID 16661819
CID 16661819
CID 57432768
CID 57432768
CID 21948978
CID 21948978
CID 44425204
CID 44425204
CID 662386
CID 662386
CID 57662641
CID 57662641
CID 16016412
CID 16016412
CID 135491224
CID 135491224
CID 4859802
CID 4859802
CID 44439367
CID 44439367
CID 121364615
CID 121364615

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-2-[4-(1,3-difluoropropan-2-yloxy)anilino]-7-ethylpurin-6-one?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-2-[4-(1,3-difluoropropan-2-yloxy)anilino]-7-ethylpurin-6-one (CID 121389935) is 3-[(4-chlorophenyl)methyl]-2-[4-(1,3-difluoropropan-2-yloxy)anilino]-7-ethylpurin-6-one.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-2-[4-(1,3-difluoropropan-2-yloxy)anilino]-7-ethylpurin-6-one?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-2-[4-(1,3-difluoropropan-2-yloxy)anilino]-7-ethylpurin-6-one is CCn1cnc2c1c(=O)nc(Nc1ccc(OC(CF)CF)cc1)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-2-[4-(1,3-difluoropropan-2-yloxy)anilino]-7-ethylpurin-6-one?
The InChIKey is KBIOIXYOLHOULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF2N5O2/c1-2-30-14-27-21-20(30)22(32)29-23(31(21)13-15-3-5-16(24)6-4-15)28-17-7-9-18(10-8-17)33-19(11-25)12-26/h3-10,14,19H,2,11-13H2,1H3,(H,28,29,32).
What are the key properties of 3-[(4-chlorophenyl)methyl]-2-[4-(1,3-difluoropropan-2-yloxy)anilino]-7-ethylpurin-6-one?
3-[(4-chlorophenyl)methyl]-2-[4-(1,3-difluoropropan-2-yloxy)anilino]-7-ethylpurin-6-one has a molecular weight of 473.91 g/mol, XLogP of 4.74, 9 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-(1,3-difluoropropan-2-yloxy)anilino]-7-ethylpurin-6-one is sourced from PubChem (CID 121389935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).