2-amino-3-[4-[4-amino-6-[[4-(3-fluorophenyl)phenyl]methylamino]-1,3,5-triazin-2-yl]phenyl]propanoic acid

C25H23FN6O2 — CID 66823976

IUPAC2-amino-3-[4-[4-amino-6-[[4-(3-fluorophenyl)phenyl]methylamino]-1,3,5-triazin-2-yl]phenyl]propanoic acid
SMILESNc1nc(NCc2ccc(-c3cccc(F)c3)cc2)nc(-c2ccc(CC(N)C(=O)O)cc2)n1
InChIInChI=1S/C25H23FN6O2/c26-20-3-1-2-19(13-20)17-8-6-16(7-9-17)14-29-25-31-22(30-24(28)32-25)18-10-4-15(5-11-18)12-21(27)23(33)34/h1-11,13,21H,12,14,27H2,(H,33,34)(H3,28,29,30,31,32)
InChIKeyLKQNAVVTVRWJGY-UHFFFAOYSA-N
MW458.50 g/mol
LogP3.49
Rot. Bonds8

About 2-amino-3-[4-[4-amino-6-[[4-(3-fluorophenyl)phenyl]methylamino]-1,3,5-triazin-2-yl]phenyl]propanoic acid

2-amino-3-[4-[4-amino-6-[[4-(3-fluorophenyl)phenyl]methylamino]-1,3,5-triazin-2-yl]phenyl]propanoic acid (PubChem CID 66823976) has the molecular formula C25H23FN6O2 and a molecular weight of 458.50 g/mol. Its IUPAC name is 2-amino-3-[4-[4-amino-6-[[4-(3-fluorophenyl)phenyl]methylamino]-1,3,5-triazin-2-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-[4-amino-6-[[4-(3-fluorophenyl)phenyl]methylamino]-1,3,5-triazin-2-yl]phenyl]propanoic acid
PubChem CID66823976
Molecular FormulaC25H23FN6O2
Molecular Weight458.50 g/mol
Exact Mass458.19
IUPAC Name2-amino-3-[4-[4-amino-6-[[4-(3-fluorophenyl)phenyl]methylamino]-1,3,5-triazin-2-yl]phenyl]propanoic acid
SMILESNc1nc(NCc2ccc(-c3cccc(F)c3)cc2)nc(-c2ccc(CC(N)C(=O)O)cc2)n1
InChIInChI=1S/C25H23FN6O2/c26-20-3-1-2-19(13-20)17-8-6-16(7-9-17)14-29-25-31-22(30-24(28)32-25)18-10-4-15(5-11-18)12-21(27)23(33)34/h1-11,13,21H,12,14,27H2,(H,33,34)(H3,28,29,30,31,32)
InChIKeyLKQNAVVTVRWJGY-UHFFFAOYSA-N
XLogP3.49
TPSA140.04 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-amino-3-[4-[4-amino-6-[(4-phenylphenyl)methylamino]-1,3,5-triazin-2-yl]phenyl]propanoic acid
CID 45486578
(2S)-2-amino-3-[4-[4-amino-6-[(4-phenoxyphenyl)methylamino]-1,3,5-triazin-2-yl]phenyl]propanoic acid
CID 45486495
(2S)-2-amino-3-[4-[4-amino-6-(2-naphthalen-2-ylpropan-2-ylamino)-1,3,5-triazin-2-yl]phenyl]propanoic acid
CID 45486509
(2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[4-(3-fluorophenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid;ethyl (2S)-2-amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[4-(3-fluorophenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoate
CID 157197855
(2R)-3-[4-(3-acetylphenyl)phenyl]-2-aminopropanoic acid;hydrochloride
CID 71685854
(2S)-2-amino-3-[4-(4-phenylphenyl)phenyl]propanoic acid;hydrochloride
CID 70131876
(2S)-2-amino-3-(4-naphthalen-2-ylphenyl)propanoic acid
CID 66662980
(2S)-2-amino-3-[4-[2-amino-6-[(E)-2-(4-phenylphenyl)ethenyl]pyrimidin-4-yl]phenyl]propanoic acid
CID 57487024
2-[[4-(3-fluorophenyl)phenyl]methylamino]prop-2-enamide
CID 163711499
2-amino-3-[3-(4-chlorophenyl)phenyl]propanoic acid
CID 170879584
2-amino-3-(3-fluorophenyl)propanoic acid;2,2,2-trifluoroacetic acid
CID 155543413
2-amino-3-[4-(3-methoxyphenyl)phenyl]propanoic acid
CID 12968475

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-[4-amino-6-[[4-(3-fluorophenyl)phenyl]methylamino]-1,3,5-triazin-2-yl]phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[4-[4-amino-6-[[4-(3-fluorophenyl)phenyl]methylamino]-1,3,5-triazin-2-yl]phenyl]propanoic acid (CID 66823976) is 2-amino-3-[4-[4-amino-6-[[4-(3-fluorophenyl)phenyl]methylamino]-1,3,5-triazin-2-yl]phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-[4-amino-6-[[4-(3-fluorophenyl)phenyl]methylamino]-1,3,5-triazin-2-yl]phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-[4-amino-6-[[4-(3-fluorophenyl)phenyl]methylamino]-1,3,5-triazin-2-yl]phenyl]propanoic acid is Nc1nc(NCc2ccc(-c3cccc(F)c3)cc2)nc(-c2ccc(CC(N)C(=O)O)cc2)n1.
What is the InChIKey of 2-amino-3-[4-[4-amino-6-[[4-(3-fluorophenyl)phenyl]methylamino]-1,3,5-triazin-2-yl]phenyl]propanoic acid?
The InChIKey is LKQNAVVTVRWJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6O2/c26-20-3-1-2-19(13-20)17-8-6-16(7-9-17)14-29-25-31-22(30-24(28)32-25)18-10-4-15(5-11-18)12-21(27)23(33)34/h1-11,13,21H,12,14,27H2,(H,33,34)(H3,28,29,30,31,32).
What are the key properties of 2-amino-3-[4-[4-amino-6-[[4-(3-fluorophenyl)phenyl]methylamino]-1,3,5-triazin-2-yl]phenyl]propanoic acid?
2-amino-3-[4-[4-amino-6-[[4-(3-fluorophenyl)phenyl]methylamino]-1,3,5-triazin-2-yl]phenyl]propanoic acid has a molecular weight of 458.50 g/mol, XLogP of 3.49, 8 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-[[4-(3-fluorophenyl)phenyl]methylamino]-1,3,5-triazin-2-yl]phenyl]propanoic acid is sourced from PubChem (CID 66823976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).