3-[(2-fluorophenyl)methyl]-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]triazolo[4,5-d]pyrimidin-7-one

C23H22FN7O2 — CID 3239357

IUPAC3-[(2-fluorophenyl)methyl]-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]triazolo[4,5-d]pyrimidin-7-one
SMILESO=C(Cn1cnc2c(nnn2Cc2ccccc2F)c1=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H22FN7O2/c24-19-9-5-4-6-17(19)14-31-22-21(26-27-31)23(33)30(16-25-22)15-20(32)29-12-10-28(11-13-29)18-7-2-1-3-8-18/h1-9,16H,10-15H2
InChIKeyCEZCPLMNTROMCR-UHFFFAOYSA-N
MW447.47 g/mol
LogP1.52
Rot. Bonds5

About 3-[(2-fluorophenyl)methyl]-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]triazolo[4,5-d]pyrimidin-7-one

3-[(2-fluorophenyl)methyl]-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]triazolo[4,5-d]pyrimidin-7-one (PubChem CID 3239357) has the molecular formula C23H22FN7O2 and a molecular weight of 447.47 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methyl]-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-[(2-fluorophenyl)methyl]-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]triazolo[4,5-d]pyrimidin-7-one
PubChem CID3239357
Molecular FormulaC23H22FN7O2
Molecular Weight447.47 g/mol
Exact Mass447.18
IUPAC Name3-[(2-fluorophenyl)methyl]-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]triazolo[4,5-d]pyrimidin-7-one
SMILESO=C(Cn1cnc2c(nnn2Cc2ccccc2F)c1=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H22FN7O2/c24-19-9-5-4-6-17(19)14-31-22-21(26-27-31)23(33)30(16-25-22)15-20(32)29-12-10-28(11-13-29)18-7-2-1-3-8-18/h1-9,16H,10-15H2
InChIKeyCEZCPLMNTROMCR-UHFFFAOYSA-N
XLogP1.52
TPSA89.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-benzyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-ol
CID 135412542
Asn06917370
CID 135439060
3-(3,5-Dimethylphenyl)-6-prop-2-enyltriazolo[4,5-d]pyrimidin-7-one
CID 7200053
2-[3-(4-fluorophenyl)-7-oxo-3,7-dihydro-6H-[1,2,3]triazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869586
5-Amino-N,1-dibenzyl-1H-1,2,3-triazole-4-carboxamide
CID 562160
3-benzyl-6-phenyl-3,6-dihydro-7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one
CID 672604
5-Amino-N-(2-ethylphenyl)-1-{[(2-methylphenyl)carbamoyl]methyl}-1H-1,2,3-triazole-4-carboxamide
CID 2134777
ethyl 2-(3-(4-fluorobenzyl)-7-oxo-3H-[1,2,3]triazolo[4,5-d]pyrimidin-6(7H)-yl)acetate
CID 2814605
6-allyl-3-(4-fluorobenzyl)-3,6-dihydro-7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one
CID 2813777
3-(4-fluorobenzyl)-6-(2-oxo-2-(piperidin-1-yl)ethyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7(6H)-one
CID 3235807
3-(4-fluorobenzyl)-6-(2-methylbenzyl)-3,6-dihydro-7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one
CID 3236219
3-[(4-Methylphenyl)methyl]-6-[2-oxo-2-(4-phenylpiperazin-1-YL)ethyl]-3H,6H,7H-[1,2,3]triazolo[4,5-D]pyrimidin-7-one
CID 3236484

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)methyl]-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-[(2-fluorophenyl)methyl]-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]triazolo[4,5-d]pyrimidin-7-one (CID 3239357) is 3-[(2-fluorophenyl)methyl]-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-[(2-fluorophenyl)methyl]-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-[(2-fluorophenyl)methyl]-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]triazolo[4,5-d]pyrimidin-7-one is O=C(Cn1cnc2c(nnn2Cc2ccccc2F)c1=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 3-[(2-fluorophenyl)methyl]-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is CEZCPLMNTROMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN7O2/c24-19-9-5-4-6-17(19)14-31-22-21(26-27-31)23(33)30(16-25-22)15-20(32)29-12-10-28(11-13-29)18-7-2-1-3-8-18/h1-9,16H,10-15H2.
What are the key properties of 3-[(2-fluorophenyl)methyl]-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]triazolo[4,5-d]pyrimidin-7-one?
3-[(2-fluorophenyl)methyl]-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 447.47 g/mol, XLogP of 1.52, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)methyl]-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 3239357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).