7-[(2-chloro-6-fluorophenyl)methyl]-8-[4-(3-methoxyphenyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione

C25H26ClFN6O3 — CID 10097947

IUPAC7-[(2-chloro-6-fluorophenyl)methyl]-8-[4-(3-methoxyphenyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione
SMILESCOc1cccc(N2CCN(c3nc4c(c(=O)n(C)c(=O)n4C)n3Cc3c(F)cccc3Cl)CC2)c1
InChIInChI=1S/C25H26ClFN6O3/c1-29-22-21(23(34)30(2)25(29)35)33(15-18-19(26)8-5-9-20(18)27)24(28-22)32-12-10-31(11-13-32)16-6-4-7-17(14-16)36-3/h4-9,14H,10-13,15H2,1-3H3
InChIKeyIXEKSUCJYSXCSQ-UHFFFAOYSA-N
MW512.97 g/mol
LogP2.61
Rot. Bonds5

About 7-[(2-chloro-6-fluorophenyl)methyl]-8-[4-(3-methoxyphenyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione

7-[(2-chloro-6-fluorophenyl)methyl]-8-[4-(3-methoxyphenyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione (PubChem CID 10097947) has the molecular formula C25H26ClFN6O3 and a molecular weight of 512.97 g/mol. Its IUPAC name is 7-[(2-chloro-6-fluorophenyl)methyl]-8-[4-(3-methoxyphenyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(2-chloro-6-fluorophenyl)methyl]-8-[4-(3-methoxyphenyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione
PubChem CID10097947
Molecular FormulaC25H26ClFN6O3
Molecular Weight512.97 g/mol
Exact Mass512.17
IUPAC Name7-[(2-chloro-6-fluorophenyl)methyl]-8-[4-(3-methoxyphenyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione
SMILESCOc1cccc(N2CCN(c3nc4c(c(=O)n(C)c(=O)n4C)n3Cc3c(F)cccc3Cl)CC2)c1
InChIInChI=1S/C25H26ClFN6O3/c1-29-22-21(23(34)30(2)25(29)35)33(15-18-19(26)8-5-9-20(18)27)24(28-22)32-12-10-31(11-13-32)16-6-4-7-17(14-16)36-3/h4-9,14H,10-13,15H2,1-3H3
InChIKeyIXEKSUCJYSXCSQ-UHFFFAOYSA-N
XLogP2.61
TPSA77.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.97
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[(2-chloro-6-fluorophenyl)methyl]-8-[4-(3-methoxyphenyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(2-chloro-6-fluorophenyl)methyl]-8-[4-(3-methoxyphenyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione (CID 10097947) is 7-[(2-chloro-6-fluorophenyl)methyl]-8-[4-(3-methoxyphenyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(2-chloro-6-fluorophenyl)methyl]-8-[4-(3-methoxyphenyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(2-chloro-6-fluorophenyl)methyl]-8-[4-(3-methoxyphenyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione is COc1cccc(N2CCN(c3nc4c(c(=O)n(C)c(=O)n4C)n3Cc3c(F)cccc3Cl)CC2)c1.
What is the InChIKey of 7-[(2-chloro-6-fluorophenyl)methyl]-8-[4-(3-methoxyphenyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is IXEKSUCJYSXCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN6O3/c1-29-22-21(23(34)30(2)25(29)35)33(15-18-19(26)8-5-9-20(18)27)24(28-22)32-12-10-31(11-13-32)16-6-4-7-17(14-16)36-3/h4-9,14H,10-13,15H2,1-3H3.
What are the key properties of 7-[(2-chloro-6-fluorophenyl)methyl]-8-[4-(3-methoxyphenyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione?
7-[(2-chloro-6-fluorophenyl)methyl]-8-[4-(3-methoxyphenyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 512.97 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chloro-6-fluorophenyl)methyl]-8-[4-(3-methoxyphenyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 10097947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).