7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione

C25H26ClFN6O2 — CID 666050

IUPAC7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione
SMILESCn1c(=O)c2c(nc(CN3CCN(c4ccccc4)CC3)n2Cc2c(F)cccc2Cl)n(C)c1=O
InChIInChI=1S/C25H26ClFN6O2/c1-29-23-22(24(34)30(2)25(29)35)33(15-18-19(26)9-6-10-20(18)27)21(28-23)16-31-11-13-32(14-12-31)17-7-4-3-5-8-17/h3-10H,11-16H2,1-2H3
InChIKeyXQWDZCQZXORVTL-UHFFFAOYSA-N
MW496.97 g/mol
LogP2.60
Rot. Bonds5

About 7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione

7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione (PubChem CID 666050) has the molecular formula C25H26ClFN6O2 and a molecular weight of 496.97 g/mol. Its IUPAC name is 7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione
PubChem CID666050
Molecular FormulaC25H26ClFN6O2
Molecular Weight496.97 g/mol
Exact Mass496.18
IUPAC Name7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione
SMILESCn1c(=O)c2c(nc(CN3CCN(c4ccccc4)CC3)n2Cc2c(F)cccc2Cl)n(C)c1=O
InChIInChI=1S/C25H26ClFN6O2/c1-29-23-22(24(34)30(2)25(29)35)33(15-18-19(26)9-6-10-20(18)27)21(28-23)16-31-11-13-32(14-12-31)17-7-4-3-5-8-17/h3-10H,11-16H2,1-2H3
InChIKeyXQWDZCQZXORVTL-UHFFFAOYSA-N
XLogP2.60
TPSA68.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.97
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione?
The IUPAC name of 7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione (CID 666050) is 7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione.
What is the SMILES notation for 7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione?
The canonical SMILES for 7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione is Cn1c(=O)c2c(nc(CN3CCN(c4ccccc4)CC3)n2Cc2c(F)cccc2Cl)n(C)c1=O.
What is the InChIKey of 7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione?
The InChIKey is XQWDZCQZXORVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN6O2/c1-29-23-22(24(34)30(2)25(29)35)33(15-18-19(26)9-6-10-20(18)27)21(28-23)16-31-11-13-32(14-12-31)17-7-4-3-5-8-17/h3-10H,11-16H2,1-2H3.
What are the key properties of 7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione?
7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione has a molecular weight of 496.97 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione is sourced from PubChem (CID 666050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).