6-[[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-2-N-(3-methylphenyl)-1,3,5-triazine-2,4-diamine

C21H23FN6 — CID 95713138

IUPAC6-[[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-2-N-(3-methylphenyl)-1,3,5-triazine-2,4-diamine
SMILESCc1cccc(Nc2nc(N)nc(CN3CCC[C@H]3c3ccc(F)cc3)n2)c1
InChIInChI=1S/C21H23FN6/c1-14-4-2-5-17(12-14)24-21-26-19(25-20(23)27-21)13-28-11-3-6-18(28)15-7-9-16(22)10-8-15/h2,4-5,7-10,12,18H,3,6,11,13H2,1H3,(H3,23,24,25,26,27)/t18-/m0/s1
InChIKeyIIYKMVZDSMIXPD-SFHVURJKSA-N
MW378.46 g/mol
LogP3.98
Rot. Bonds5

About 6-[[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-2-N-(3-methylphenyl)-1,3,5-triazine-2,4-diamine

6-[[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-2-N-(3-methylphenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 95713138) has the molecular formula C21H23FN6 and a molecular weight of 378.46 g/mol. Its IUPAC name is 6-[[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-2-N-(3-methylphenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-2-N-(3-methylphenyl)-1,3,5-triazine-2,4-diamine
PubChem CID95713138
Molecular FormulaC21H23FN6
Molecular Weight378.46 g/mol
Exact Mass378.20
IUPAC Name6-[[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-2-N-(3-methylphenyl)-1,3,5-triazine-2,4-diamine
SMILESCc1cccc(Nc2nc(N)nc(CN3CCC[C@H]3c3ccc(F)cc3)n2)c1
InChIInChI=1S/C21H23FN6/c1-14-4-2-5-17(12-14)24-21-26-19(25-20(23)27-21)13-28-11-3-6-18(28)15-7-9-16(22)10-8-15/h2,4-5,7-10,12,18H,3,6,11,13H2,1H3,(H3,23,24,25,26,27)/t18-/m0/s1
InChIKeyIIYKMVZDSMIXPD-SFHVURJKSA-N
XLogP3.98
TPSA79.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-[[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 41184818
2-N-(3-methylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine
CID 667134
6-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 8006491
6-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 8006489
6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-N-(3-methoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 3163546
6-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-2-N-(2-ethylphenyl)-1,3,5-triazine-2,4-diamine
CID 40943048
4-N-(3-methoxyphenyl)-6-[(2-phenylpyrrolidin-1-yl)methyl]pyrimidine-2,4-diamine
CID 135201379
6-(azepan-1-ylmethyl)-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
CID 753517
[5-[[4-amino-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]methanol
CID 138381705
1-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl]piperidin-4-ol
CID 110880190
[(1S,2S,4R)-7-[[4-amino-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]-2-ethyl-7-azabicyclo[2.2.1]heptan-2-yl]methanol
CID 165424480
2-N-(3-methylphenyl)-6-[(4-phenylpiperazin-1-ium-1-yl)methyl]-1,3,5-triazine-2,4-diamine
CID 6987526

Frequently Asked Questions

What is the IUPAC name of 6-[[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-2-N-(3-methylphenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-2-N-(3-methylphenyl)-1,3,5-triazine-2,4-diamine (CID 95713138) is 6-[[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-2-N-(3-methylphenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-2-N-(3-methylphenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-2-N-(3-methylphenyl)-1,3,5-triazine-2,4-diamine is Cc1cccc(Nc2nc(N)nc(CN3CCC[C@H]3c3ccc(F)cc3)n2)c1.
What is the InChIKey of 6-[[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-2-N-(3-methylphenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is IIYKMVZDSMIXPD-SFHVURJKSA-N. The full InChI is InChI=1S/C21H23FN6/c1-14-4-2-5-17(12-14)24-21-26-19(25-20(23)27-21)13-28-11-3-6-18(28)15-7-9-16(22)10-8-15/h2,4-5,7-10,12,18H,3,6,11,13H2,1H3,(H3,23,24,25,26,27)/t18-/m0/s1.
What are the key properties of 6-[[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-2-N-(3-methylphenyl)-1,3,5-triazine-2,4-diamine?
6-[[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-2-N-(3-methylphenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 378.46 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-2-N-(3-methylphenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 95713138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).