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

C21H24FN7O — CID 3163543

IUPAC2-N-(4-fluorophenyl)-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine
SMILESCOc1ccc(N2CCN(Cc3nc(N)nc(Nc4ccc(F)cc4)n3)CC2)cc1
InChIInChI=1S/C21H24FN7O/c1-30-18-8-6-17(7-9-18)29-12-10-28(11-13-29)14-19-25-20(23)27-21(26-19)24-16-4-2-15(22)3-5-16/h2-9H,10-14H2,1H3,(H3,23,24,25,26,27)
InChIKeyJZAOPJQCWUGQFJ-UHFFFAOYSA-N
MW409.47 g/mol
LogP2.67
Rot. Bonds6

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

2-N-(4-fluorophenyl)-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine (PubChem CID 3163543) has the molecular formula C21H24FN7O and a molecular weight of 409.47 g/mol. Its IUPAC name is 2-N-(4-fluorophenyl)-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-fluorophenyl)-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine
PubChem CID3163543
Molecular FormulaC21H24FN7O
Molecular Weight409.47 g/mol
Exact Mass409.20
IUPAC Name2-N-(4-fluorophenyl)-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine
SMILESCOc1ccc(N2CCN(Cc3nc(N)nc(Nc4ccc(F)cc4)n3)CC2)cc1
InChIInChI=1S/C21H24FN7O/c1-30-18-8-6-17(7-9-18)29-12-10-28(11-13-29)14-19-25-20(23)27-21(26-19)24-16-4-2-15(22)3-5-16/h2-9H,10-14H2,1H3,(H3,23,24,25,26,27)
InChIKeyJZAOPJQCWUGQFJ-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-N-(3-methoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 3163546
6-[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
CID 55432683
2-N-(3-chloro-4-methylphenyl)-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine
CID 666419
6-(azepan-1-ylmethyl)-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
CID 753517
2-N-[(4-methoxyphenyl)methyl]-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine
CID 66507321
1-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl]piperidin-4-ol
CID 110880190
2-N-(4-ethylphenyl)-6-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine
CID 7341953
6-[(3,5-dimethylpiperidin-1-yl)methyl]-2-N-(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 2952184
2-N-(3,4-dimethylphenyl)-6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine
CID 122473367
6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 665945
6-[(4-benzylpiperazin-1-yl)methyl]-2-N-(3-methoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 3162730
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

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-fluorophenyl)-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(4-fluorophenyl)-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine (CID 3163543) is 2-N-(4-fluorophenyl)-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(4-fluorophenyl)-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(4-fluorophenyl)-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine is COc1ccc(N2CCN(Cc3nc(N)nc(Nc4ccc(F)cc4)n3)CC2)cc1.
What is the InChIKey of 2-N-(4-fluorophenyl)-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is JZAOPJQCWUGQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN7O/c1-30-18-8-6-17(7-9-18)29-12-10-28(11-13-29)14-19-25-20(23)27-21(26-19)24-16-4-2-15(22)3-5-16/h2-9H,10-14H2,1H3,(H3,23,24,25,26,27).
What are the key properties of 2-N-(4-fluorophenyl)-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine?
2-N-(4-fluorophenyl)-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-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 2-N-(4-fluorophenyl)-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 3163543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).