6-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione

C22H26FN7O2 — CID 16626795

IUPAC6-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCc1c(C)n2c3c(=O)[nH]c(=O)n(C)c3nc2n1CCN1CCN(c2ccccc2F)CC1
InChIInChI=1S/C22H26FN7O2/c1-14-15(2)30-18-19(26(3)22(32)25-20(18)31)24-21(30)29(14)13-10-27-8-11-28(12-9-27)17-7-5-4-6-16(17)23/h4-7H,8-13H2,1-3H3,(H,25,31,32)
InChIKeyNQKDURIRZBVTOP-UHFFFAOYSA-N
MW439.50 g/mol
LogP1.25
Rot. Bonds4

About 6-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione

6-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 16626795) has the molecular formula C22H26FN7O2 and a molecular weight of 439.50 g/mol. Its IUPAC name is 6-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
PubChem CID16626795
Molecular FormulaC22H26FN7O2
Molecular Weight439.50 g/mol
Exact Mass439.21
IUPAC Name6-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCc1c(C)n2c3c(=O)[nH]c(=O)n(C)c3nc2n1CCN1CCN(c2ccccc2F)CC1
InChIInChI=1S/C22H26FN7O2/c1-14-15(2)30-18-19(26(3)22(32)25-20(18)31)24-21(30)29(14)13-10-27-8-11-28(12-9-27)17-7-5-4-6-16(17)23/h4-7H,8-13H2,1-3H3,(H,25,31,32)
InChIKeyNQKDURIRZBVTOP-UHFFFAOYSA-N
XLogP1.25
TPSA83.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione (CID 16626795) is 6-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione is Cc1c(C)n2c3c(=O)[nH]c(=O)n(C)c3nc2n1CCN1CCN(c2ccccc2F)CC1.
What is the InChIKey of 6-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is NQKDURIRZBVTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN7O2/c1-14-15(2)30-18-19(26(3)22(32)25-20(18)31)24-21(30)29(14)13-10-27-8-11-28(12-9-27)17-7-5-4-6-16(17)23/h4-7H,8-13H2,1-3H3,(H,25,31,32).
What are the key properties of 6-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione?
6-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 439.50 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 16626795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).