7-[(2-chloro-6-fluorophenyl)methyl]-8-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-methylpurine-2,6-dione

C20H23ClFN5O3 — CID 29035256

IUPAC7-[(2-chloro-6-fluorophenyl)methyl]-8-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-methylpurine-2,6-dione
SMILESC[C@@H]1CN(Cc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2c(F)cccc2Cl)C[C@@H](C)O1
InChIInChI=1S/C20H23ClFN5O3/c1-11-7-26(8-12(2)30-11)10-16-23-18-17(19(28)24-20(29)25(18)3)27(16)9-13-14(21)5-4-6-15(13)22/h4-6,11-12H,7-10H2,1-3H3,(H,24,28,29)/t11-,12-/m1/s1
InChIKeyBJTOWIKGLXDSPI-VXGBXAGGSA-N
MW435.89 g/mol
LogP1.87
Rot. Bonds4

About 7-[(2-chloro-6-fluorophenyl)methyl]-8-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-methylpurine-2,6-dione

7-[(2-chloro-6-fluorophenyl)methyl]-8-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-methylpurine-2,6-dione (PubChem CID 29035256) has the molecular formula C20H23ClFN5O3 and a molecular weight of 435.89 g/mol. Its IUPAC name is 7-[(2-chloro-6-fluorophenyl)methyl]-8-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(2-chloro-6-fluorophenyl)methyl]-8-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-methylpurine-2,6-dione
PubChem CID29035256
Molecular FormulaC20H23ClFN5O3
Molecular Weight435.89 g/mol
Exact Mass435.15
IUPAC Name7-[(2-chloro-6-fluorophenyl)methyl]-8-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-methylpurine-2,6-dione
SMILESC[C@@H]1CN(Cc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2c(F)cccc2Cl)C[C@@H](C)O1
InChIInChI=1S/C20H23ClFN5O3/c1-11-7-26(8-12(2)30-11)10-16-23-18-17(19(28)24-20(29)25(18)3)27(16)9-13-14(21)5-4-6-15(13)22/h4-6,11-12H,7-10H2,1-3H3,(H,24,28,29)/t11-,12-/m1/s1
InChIKeyBJTOWIKGLXDSPI-VXGBXAGGSA-N
XLogP1.87
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.89
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-[(2-chloro-6-fluorophenyl)methyl]-8-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-methylpurine-2,6-dione 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

7-[(2-chlorophenyl)methyl]-8-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-methylpurine-2,6-dione
CID 29054725
7-[(2,6-dichlorophenyl)methyl]-8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethylpurine-2,6-dione
CID 4893627
8-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3-methyl-7-(2-phenylethyl)purine-2,6-dione
CID 29035843
7-[(2-chloro-6-fluorophenyl)methyl]-8-[(dipropylamino)methyl]-3-methylpurine-2,6-dione
CID 7137168
8-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione
CID 28874864
7-[(2-chloro-6-fluorophenyl)methyl]-8-hydrazinyl-3-methylpurine-2,6-dione
CID 53275887
7-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione
CID 44898743
(2S,6S)-4-[(2-chloro-6-fluorophenyl)methyl]-2,6-dimethylmorpholine
CID 757782
8-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 7220606
7-[(2-chlorophenyl)methyl]-8-[(4-ethylpiperazin-1-yl)methyl]-3-methylpurine-2,6-dione
CID 4898223
8-[(4-benzylpiperazin-1-yl)methyl]-7-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione
CID 4902750
8-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-methyl-7-[(2R)-3-oxobutan-2-yl]purine-2,6-dione
CID 25338180

Frequently Asked Questions

What is the IUPAC name of 7-[(2-chloro-6-fluorophenyl)methyl]-8-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-methylpurine-2,6-dione?
The IUPAC name of 7-[(2-chloro-6-fluorophenyl)methyl]-8-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-methylpurine-2,6-dione (CID 29035256) is 7-[(2-chloro-6-fluorophenyl)methyl]-8-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-[(2-chloro-6-fluorophenyl)methyl]-8-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 7-[(2-chloro-6-fluorophenyl)methyl]-8-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-methylpurine-2,6-dione is C[C@@H]1CN(Cc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2c(F)cccc2Cl)C[C@@H](C)O1.
What is the InChIKey of 7-[(2-chloro-6-fluorophenyl)methyl]-8-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-methylpurine-2,6-dione?
The InChIKey is BJTOWIKGLXDSPI-VXGBXAGGSA-N. The full InChI is InChI=1S/C20H23ClFN5O3/c1-11-7-26(8-12(2)30-11)10-16-23-18-17(19(28)24-20(29)25(18)3)27(16)9-13-14(21)5-4-6-15(13)22/h4-6,11-12H,7-10H2,1-3H3,(H,24,28,29)/t11-,12-/m1/s1.
What are the key properties of 7-[(2-chloro-6-fluorophenyl)methyl]-8-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-methylpurine-2,6-dione?
7-[(2-chloro-6-fluorophenyl)methyl]-8-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-methylpurine-2,6-dione has a molecular weight of 435.89 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chloro-6-fluorophenyl)methyl]-8-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 29035256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).