2-amino-3-[4-[4-amino-6-[[(1R)-1-naphthalen-2-ylethyl]amino]-1,3,5-triazin-2-yl]-2-fluorophenyl]propanoic acid

C24H23FN6O2 — CID 23633324

IUPAC2-amino-3-[4-[4-amino-6-[[(1R)-1-naphthalen-2-ylethyl]amino]-1,3,5-triazin-2-yl]-2-fluorophenyl]propanoic acid
SMILESC[C@@H](Nc1nc(N)nc(-c2ccc(CC(N)C(=O)O)c(F)c2)n1)c1ccc2ccccc2c1
InChIInChI=1S/C24H23FN6O2/c1-13(15-7-6-14-4-2-3-5-16(14)10-15)28-24-30-21(29-23(27)31-24)18-9-8-17(19(25)11-18)12-20(26)22(32)33/h2-11,13,20H,12,26H2,1H3,(H,32,33)(H3,27,28,29,30,31)/t13-,20?/m1/s1
InChIKeyUGELZVZEHRQJAW-CRIUFTBBSA-N
MW446.49 g/mol
LogP3.54
Rot. Bonds7

About 2-amino-3-[4-[4-amino-6-[[(1R)-1-naphthalen-2-ylethyl]amino]-1,3,5-triazin-2-yl]-2-fluorophenyl]propanoic acid

2-amino-3-[4-[4-amino-6-[[(1R)-1-naphthalen-2-ylethyl]amino]-1,3,5-triazin-2-yl]-2-fluorophenyl]propanoic acid (PubChem CID 23633324) has the molecular formula C24H23FN6O2 and a molecular weight of 446.49 g/mol. Its IUPAC name is 2-amino-3-[4-[4-amino-6-[[(1R)-1-naphthalen-2-ylethyl]amino]-1,3,5-triazin-2-yl]-2-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-[4-amino-6-[[(1R)-1-naphthalen-2-ylethyl]amino]-1,3,5-triazin-2-yl]-2-fluorophenyl]propanoic acid
PubChem CID23633324
Molecular FormulaC24H23FN6O2
Molecular Weight446.49 g/mol
Exact Mass446.19
IUPAC Name2-amino-3-[4-[4-amino-6-[[(1R)-1-naphthalen-2-ylethyl]amino]-1,3,5-triazin-2-yl]-2-fluorophenyl]propanoic acid
SMILESC[C@@H](Nc1nc(N)nc(-c2ccc(CC(N)C(=O)O)c(F)c2)n1)c1ccc2ccccc2c1
InChIInChI=1S/C24H23FN6O2/c1-13(15-7-6-14-4-2-3-5-16(14)10-15)28-24-30-21(29-23(27)31-24)18-9-8-17(19(25)11-18)12-20(26)22(32)33/h2-11,13,20H,12,26H2,1H3,(H,32,33)(H3,27,28,29,30,31)/t13-,20?/m1/s1
InChIKeyUGELZVZEHRQJAW-CRIUFTBBSA-N
XLogP3.54
TPSA140.04 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-[4-amino-6-[[(1R)-1-naphthalen-2-ylethyl]amino]-1,3,5-triazin-2-yl]-2-fluorophenyl]propanoic acid?
The IUPAC name of 2-amino-3-[4-[4-amino-6-[[(1R)-1-naphthalen-2-ylethyl]amino]-1,3,5-triazin-2-yl]-2-fluorophenyl]propanoic acid (CID 23633324) is 2-amino-3-[4-[4-amino-6-[[(1R)-1-naphthalen-2-ylethyl]amino]-1,3,5-triazin-2-yl]-2-fluorophenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-[4-amino-6-[[(1R)-1-naphthalen-2-ylethyl]amino]-1,3,5-triazin-2-yl]-2-fluorophenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-[4-amino-6-[[(1R)-1-naphthalen-2-ylethyl]amino]-1,3,5-triazin-2-yl]-2-fluorophenyl]propanoic acid is C[C@@H](Nc1nc(N)nc(-c2ccc(CC(N)C(=O)O)c(F)c2)n1)c1ccc2ccccc2c1.
What is the InChIKey of 2-amino-3-[4-[4-amino-6-[[(1R)-1-naphthalen-2-ylethyl]amino]-1,3,5-triazin-2-yl]-2-fluorophenyl]propanoic acid?
The InChIKey is UGELZVZEHRQJAW-CRIUFTBBSA-N. The full InChI is InChI=1S/C24H23FN6O2/c1-13(15-7-6-14-4-2-3-5-16(14)10-15)28-24-30-21(29-23(27)31-24)18-9-8-17(19(25)11-18)12-20(26)22(32)33/h2-11,13,20H,12,26H2,1H3,(H,32,33)(H3,27,28,29,30,31)/t13-,20?/m1/s1.
What are the key properties of 2-amino-3-[4-[4-amino-6-[[(1R)-1-naphthalen-2-ylethyl]amino]-1,3,5-triazin-2-yl]-2-fluorophenyl]propanoic acid?
2-amino-3-[4-[4-amino-6-[[(1R)-1-naphthalen-2-ylethyl]amino]-1,3,5-triazin-2-yl]-2-fluorophenyl]propanoic acid has a molecular weight of 446.49 g/mol, XLogP of 3.54, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-[4-amino-6-[[(1R)-1-naphthalen-2-ylethyl]amino]-1,3,5-triazin-2-yl]-2-fluorophenyl]propanoic acid is sourced from PubChem (CID 23633324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).