6-[[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]methyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine

C23H25FN8 — CID 78818933

IUPAC6-[[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]methyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
SMILESCc1nn(-c2ccccc2)c(C)c1CN(C)Cc1nc(N)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C23H25FN8/c1-15-20(16(2)32(30-15)19-7-5-4-6-8-19)13-31(3)14-21-27-22(25)29-23(28-21)26-18-11-9-17(24)10-12-18/h4-12H,13-14H2,1-3H3,(H3,25,26,27,28,29)
InChIKeyWAXCPJCJXKKJFS-UHFFFAOYSA-N
MW432.51 g/mol
LogP3.77
Rot. Bonds7

About 6-[[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]methyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine

6-[[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]methyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 78818933) has the molecular formula C23H25FN8 and a molecular weight of 432.51 g/mol. Its IUPAC name is 6-[[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]methyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]methyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
PubChem CID78818933
Molecular FormulaC23H25FN8
Molecular Weight432.51 g/mol
Exact Mass432.22
IUPAC Name6-[[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]methyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
SMILESCc1nn(-c2ccccc2)c(C)c1CN(C)Cc1nc(N)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C23H25FN8/c1-15-20(16(2)32(30-15)19-7-5-4-6-8-19)13-31(3)14-21-27-22(25)29-23(28-21)26-18-11-9-17(24)10-12-18/h4-12H,13-14H2,1-3H3,(H3,25,26,27,28,29)
InChIKeyWAXCPJCJXKKJFS-UHFFFAOYSA-N
XLogP3.77
TPSA97.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-N-(4-fluorophenyl)-6-[[(2-methoxyphenyl)methyl-methylamino]methyl]-1,3,5-triazine-2,4-diamine
CID 26300352
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 55402885
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate
CID 33067591
6-[[(3-fluoro-4-methoxyphenyl)methyl-methylamino]methyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 17489842
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 5-methyl-1-phenylpyrazole-4-carboxylate
CID 46661881
6-ethyl-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
CID 142393995
6-[[cyclohexyl(methyl)amino]methyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
CID 78820252
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-fluoro-N-methylbenzenesulfonamide
CID 17398702
6-[[(3-fluorophenyl)methyl-methylamino]methyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 4793369
1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methyl-N-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 51075985
6-[[benzyl(furan-2-ylmethyl)amino]methyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
CID 78819335
2-N-(4-fluorophenyl)-6-[[5-(4-methylphenyl)tetrazol-2-yl]methyl]-1,3,5-triazine-2,4-diamine
CID 38870014

Frequently Asked Questions

What is the IUPAC name of 6-[[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]methyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]methyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine (CID 78818933) is 6-[[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]methyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]methyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]methyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine is Cc1nn(-c2ccccc2)c(C)c1CN(C)Cc1nc(N)nc(Nc2ccc(F)cc2)n1.
What is the InChIKey of 6-[[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]methyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is WAXCPJCJXKKJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN8/c1-15-20(16(2)32(30-15)19-7-5-4-6-8-19)13-31(3)14-21-27-22(25)29-23(28-21)26-18-11-9-17(24)10-12-18/h4-12H,13-14H2,1-3H3,(H3,25,26,27,28,29).
What are the key properties of 6-[[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]methyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine?
6-[[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]methyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 432.51 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]methyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 78818933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).