7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-[[(2R)-2-methylpiperidin-1-yl]methyl]purine-2,6-dione

C21H25ClFN5O2 — CID 40622651

IUPAC7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-[[(2R)-2-methylpiperidin-1-yl]methyl]purine-2,6-dione
SMILESC[C@@H]1CCCCN1Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1c(F)cccc1Cl
InChIInChI=1S/C21H25ClFN5O2/c1-13-7-4-5-10-27(13)12-17-24-19-18(20(29)26(3)21(30)25(19)2)28(17)11-14-15(22)8-6-9-16(14)23/h6,8-9,13H,4-5,7,10-12H2,1-3H3/t13-/m1/s1
InChIKeyCYJYOLWIHVNJIC-CYBMUJFWSA-N
MW433.92 g/mol
LogP2.65
Rot. Bonds4

About 7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-[[(2R)-2-methylpiperidin-1-yl]methyl]purine-2,6-dione

7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-[[(2R)-2-methylpiperidin-1-yl]methyl]purine-2,6-dione (PubChem CID 40622651) has the molecular formula C21H25ClFN5O2 and a molecular weight of 433.92 g/mol. Its IUPAC name is 7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-[[(2R)-2-methylpiperidin-1-yl]methyl]purine-2,6-dione.

Molecular Properties

Compound Name7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-[[(2R)-2-methylpiperidin-1-yl]methyl]purine-2,6-dione
PubChem CID40622651
Molecular FormulaC21H25ClFN5O2
Molecular Weight433.92 g/mol
Exact Mass433.17
IUPAC Name7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-[[(2R)-2-methylpiperidin-1-yl]methyl]purine-2,6-dione
SMILESC[C@@H]1CCCCN1Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1c(F)cccc1Cl
InChIInChI=1S/C21H25ClFN5O2/c1-13-7-4-5-10-27(13)12-17-24-19-18(20(29)26(3)21(30)25(19)2)28(17)11-14-15(22)8-6-9-16(14)23/h6,8-9,13H,4-5,7,10-12H2,1-3H3/t13-/m1/s1
InChIKeyCYJYOLWIHVNJIC-CYBMUJFWSA-N
XLogP2.65
TPSA65.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.92
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-[[(2R)-2-methylpiperidin-1-yl]methyl]purine-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]-1,3-dimethyl-8-[(2-methylpiperidin-1-yl)methyl]purine-2,6-dione
CID 5160964
7-[(2-chloro-6-fluorophenyl)methyl]-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-dimethylpurine-2,6-dione
CID 3408644
7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-[methyl-(1-methylpiperidin-4-yl)amino]purine-2,6-dione
CID 71029713
7-butyl-1,3-dimethyl-8-[[(2R)-2-methylpiperidin-1-yl]methyl]purine-2,6-dione
CID 7006328
7-heptyl-1,3-dimethyl-8-[(2-methylpiperidin-1-yl)methyl]purine-2,6-dione
CID 3562666
7-[(2,6-dichlorophenyl)methyl]-8-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione
CID 41092602
7-[(2,6-dichlorophenyl)methyl]-8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethylpurine-2,6-dione
CID 4893627
7-[(2,6-dichlorophenyl)methyl]-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione
CID 16618984
7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione
CID 3582059
7-[(2-chloro-6-fluorophenyl)methyl]-8-(2-chlorophenoxy)-1,3-dimethylpurine-2,6-dione
CID 978497
7-[(2-chloro-6-fluorophenyl)methyl]-8-(4-hydroxybutan-2-ylamino)-1,3-dimethylpurine-2,6-dione
CID 4539202
7-[(2-chloro-6-fluorophenyl)methyl]-1,3,8-trimethylpurine-2,6-dione;ethyl 4-methylcycloheptane-1-carboxylate
CID 142853742

Frequently Asked Questions

What is the IUPAC name of 7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-[[(2R)-2-methylpiperidin-1-yl]methyl]purine-2,6-dione?
The IUPAC name of 7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-[[(2R)-2-methylpiperidin-1-yl]methyl]purine-2,6-dione (CID 40622651) is 7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-[[(2R)-2-methylpiperidin-1-yl]methyl]purine-2,6-dione.
What is the SMILES notation for 7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-[[(2R)-2-methylpiperidin-1-yl]methyl]purine-2,6-dione?
The canonical SMILES for 7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-[[(2R)-2-methylpiperidin-1-yl]methyl]purine-2,6-dione is C[C@@H]1CCCCN1Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1c(F)cccc1Cl.
What is the InChIKey of 7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-[[(2R)-2-methylpiperidin-1-yl]methyl]purine-2,6-dione?
The InChIKey is CYJYOLWIHVNJIC-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H25ClFN5O2/c1-13-7-4-5-10-27(13)12-17-24-19-18(20(29)26(3)21(30)25(19)2)28(17)11-14-15(22)8-6-9-16(14)23/h6,8-9,13H,4-5,7,10-12H2,1-3H3/t13-/m1/s1.
What are the key properties of 7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-[[(2R)-2-methylpiperidin-1-yl]methyl]purine-2,6-dione?
7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-[[(2R)-2-methylpiperidin-1-yl]methyl]purine-2,6-dione has a molecular weight of 433.92 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-[[(2R)-2-methylpiperidin-1-yl]methyl]purine-2,6-dione is sourced from PubChem (CID 40622651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).