6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine

C21H24FN7O — CID 3163547

IUPAC6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine
SMILESCOc1ccc(Nc2nc(N)nc(CN3CCN(c4ccccc4F)CC3)n2)cc1
InChIInChI=1S/C21H24FN7O/c1-30-16-8-6-15(7-9-16)24-21-26-19(25-20(23)27-21)14-28-10-12-29(13-11-28)18-5-3-2-4-17(18)22/h2-9H,10-14H2,1H3,(H3,23,24,25,26,27)
InChIKeyUHNUMVMPDKNPFZ-UHFFFAOYSA-N
MW409.47 g/mol
LogP2.67
Rot. Bonds6

About 6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine

6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 3163547) has the molecular formula C21H24FN7O and a molecular weight of 409.47 g/mol. Its IUPAC name is 6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine
PubChem CID3163547
Molecular FormulaC21H24FN7O
Molecular Weight409.47 g/mol
Exact Mass409.20
IUPAC Name6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine
SMILESCOc1ccc(Nc2nc(N)nc(CN3CCN(c4ccccc4F)CC3)n2)cc1
InChIInChI=1S/C21H24FN7O/c1-30-16-8-6-15(7-9-16)24-21-26-19(25-20(23)27-21)14-28-10-12-29(13-11-28)18-5-3-2-4-17(18)22/h2-9H,10-14H2,1H3,(H3,23,24,25,26,27)
InChIKeyUHNUMVMPDKNPFZ-UHFFFAOYSA-N
XLogP2.67
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine (CID 3163547) is 6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine is COc1ccc(Nc2nc(N)nc(CN3CCN(c4ccccc4F)CC3)n2)cc1.
What is the InChIKey of 6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is UHNUMVMPDKNPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN7O/c1-30-16-8-6-15(7-9-16)24-21-26-19(25-20(23)27-21)14-28-10-12-29(13-11-28)18-5-3-2-4-17(18)22/h2-9H,10-14H2,1H3,(H3,23,24,25,26,27).
What are the key properties of 6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine?
6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 409.47 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 3163547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).