5-[4-(4-fluorophenyl)piperazin-1-yl]-N-(4-methoxyphenyl)-2H-triazolo[4,5-d]pyrimidin-7-amine

C21H21FN8O — CID 56724467

IUPAC5-[4-(4-fluorophenyl)piperazin-1-yl]-N-(4-methoxyphenyl)-2H-triazolo[4,5-d]pyrimidin-7-amine
SMILESCOc1ccc(Nc2nc(N3CCN(c4ccc(F)cc4)CC3)nc3n[nH]nc23)cc1
InChIInChI=1S/C21H21FN8O/c1-31-17-8-4-15(5-9-17)23-19-18-20(27-28-26-18)25-21(24-19)30-12-10-29(11-13-30)16-6-2-14(22)3-7-16/h2-9H,10-13H2,1H3,(H2,23,24,25,26,27,28)
InChIKeyVADCOURCMYKIQV-UHFFFAOYSA-N
MW420.45 g/mol
LogP2.97
Rot. Bonds5

About 5-[4-(4-fluorophenyl)piperazin-1-yl]-N-(4-methoxyphenyl)-2H-triazolo[4,5-d]pyrimidin-7-amine

5-[4-(4-fluorophenyl)piperazin-1-yl]-N-(4-methoxyphenyl)-2H-triazolo[4,5-d]pyrimidin-7-amine (PubChem CID 56724467) has the molecular formula C21H21FN8O and a molecular weight of 420.45 g/mol. Its IUPAC name is 5-[4-(4-fluorophenyl)piperazin-1-yl]-N-(4-methoxyphenyl)-2H-triazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name5-[4-(4-fluorophenyl)piperazin-1-yl]-N-(4-methoxyphenyl)-2H-triazolo[4,5-d]pyrimidin-7-amine
PubChem CID56724467
Molecular FormulaC21H21FN8O
Molecular Weight420.45 g/mol
Exact Mass420.18
IUPAC Name5-[4-(4-fluorophenyl)piperazin-1-yl]-N-(4-methoxyphenyl)-2H-triazolo[4,5-d]pyrimidin-7-amine
SMILESCOc1ccc(Nc2nc(N3CCN(c4ccc(F)cc4)CC3)nc3n[nH]nc23)cc1
InChIInChI=1S/C21H21FN8O/c1-31-17-8-4-15(5-9-17)23-19-18-20(27-28-26-18)25-21(24-19)30-12-10-29(11-13-30)16-6-2-14(22)3-7-16/h2-9H,10-13H2,1H3,(H2,23,24,25,26,27,28)
InChIKeyVADCOURCMYKIQV-UHFFFAOYSA-N
XLogP2.97
TPSA95.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-fluorophenyl)piperazin-1-yl]-N-(4-methoxyphenyl)-2H-triazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 5-[4-(4-fluorophenyl)piperazin-1-yl]-N-(4-methoxyphenyl)-2H-triazolo[4,5-d]pyrimidin-7-amine (CID 56724467) is 5-[4-(4-fluorophenyl)piperazin-1-yl]-N-(4-methoxyphenyl)-2H-triazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 5-[4-(4-fluorophenyl)piperazin-1-yl]-N-(4-methoxyphenyl)-2H-triazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 5-[4-(4-fluorophenyl)piperazin-1-yl]-N-(4-methoxyphenyl)-2H-triazolo[4,5-d]pyrimidin-7-amine is COc1ccc(Nc2nc(N3CCN(c4ccc(F)cc4)CC3)nc3n[nH]nc23)cc1.
What is the InChIKey of 5-[4-(4-fluorophenyl)piperazin-1-yl]-N-(4-methoxyphenyl)-2H-triazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is VADCOURCMYKIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN8O/c1-31-17-8-4-15(5-9-17)23-19-18-20(27-28-26-18)25-21(24-19)30-12-10-29(11-13-30)16-6-2-14(22)3-7-16/h2-9H,10-13H2,1H3,(H2,23,24,25,26,27,28).
What are the key properties of 5-[4-(4-fluorophenyl)piperazin-1-yl]-N-(4-methoxyphenyl)-2H-triazolo[4,5-d]pyrimidin-7-amine?
5-[4-(4-fluorophenyl)piperazin-1-yl]-N-(4-methoxyphenyl)-2H-triazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 420.45 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-fluorophenyl)piperazin-1-yl]-N-(4-methoxyphenyl)-2H-triazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 56724467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).