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

C23H28FN7O2 — CID 55432683

IUPAC6-[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
SMILESCOc1ccc(OC)c(CN2CCN(Cc3nc(N)nc(Nc4ccc(F)cc4)n3)CC2)c1
InChIInChI=1S/C23H28FN7O2/c1-32-19-7-8-20(33-2)16(13-19)14-30-9-11-31(12-10-30)15-21-27-22(25)29-23(28-21)26-18-5-3-17(24)4-6-18/h3-8,13H,9-12,14-15H2,1-2H3,(H3,25,26,27,28,29)
InChIKeyVVMPMAKGGXXLIA-UHFFFAOYSA-N
MW453.52 g/mol
LogP2.67
Rot. Bonds8

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

6-[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 55432683) has the molecular formula C23H28FN7O2 and a molecular weight of 453.52 g/mol. Its IUPAC name is 6-[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
PubChem CID55432683
Molecular FormulaC23H28FN7O2
Molecular Weight453.52 g/mol
Exact Mass453.23
IUPAC Name6-[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
SMILESCOc1ccc(OC)c(CN2CCN(Cc3nc(N)nc(Nc4ccc(F)cc4)n3)CC2)c1
InChIInChI=1S/C23H28FN7O2/c1-32-19-7-8-20(33-2)16(13-19)14-30-9-11-31(12-10-30)15-21-27-22(25)29-23(28-21)26-18-5-3-17(24)4-6-18/h3-8,13H,9-12,14-15H2,1-2H3,(H3,25,26,27,28,29)
InChIKeyVVMPMAKGGXXLIA-UHFFFAOYSA-N
XLogP2.67
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine with MolForge

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Related Compounds

2-N-(4-fluorophenyl)-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine
CID 3163543
6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-N-(3-methoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 3163546
6-(azepan-1-ylmethyl)-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
CID 753517
6-[(4-benzylpiperazin-1-yl)methyl]-2-N-(3-methoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 3162730
2-N-(4-ethylphenyl)-6-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine
CID 7341953
1-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl]piperidin-4-ol
CID 110880190
6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 665945
2-N-(3-chloro-4-methylphenyl)-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine
CID 666419
2-N-(4-fluorophenyl)-6-[[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine
CID 56526018
2-N-(3-chloro-4-methylphenyl)-6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine
CID 665892
2-N-(4-fluorophenyl)-6-[[(2-methoxyphenyl)methyl-methylamino]methyl]-1,3,5-triazine-2,4-diamine
CID 26300352
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 27213652

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine (CID 55432683) is 6-[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine is COc1ccc(OC)c(CN2CCN(Cc3nc(N)nc(Nc4ccc(F)cc4)n3)CC2)c1.
What is the InChIKey of 6-[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is VVMPMAKGGXXLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN7O2/c1-32-19-7-8-20(33-2)16(13-19)14-30-9-11-31(12-10-30)15-21-27-22(25)29-23(28-21)26-18-5-3-17(24)4-6-18/h3-8,13H,9-12,14-15H2,1-2H3,(H3,25,26,27,28,29).
What are the key properties of 6-[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine?
6-[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 453.52 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 55432683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).