2-amino-3-[4-[4-morpholin-2-yl-6-(naphthalen-2-ylmethylamino)-1,3,5-triazin-2-yl]phenyl]propanoic acid

C27H28N6O3 — CID 174614317

IUPAC2-amino-3-[4-[4-morpholin-2-yl-6-(naphthalen-2-ylmethylamino)-1,3,5-triazin-2-yl]phenyl]propanoic acid
SMILESNC(Cc1ccc(-c2nc(NCc3ccc4ccccc4c3)nc(C3CNCCO3)n2)cc1)C(=O)O
InChIInChI=1S/C27H28N6O3/c28-22(26(34)35)14-17-5-9-20(10-6-17)24-31-25(23-16-29-11-12-36-23)33-27(32-24)30-15-18-7-8-19-3-1-2-4-21(19)13-18/h1-10,13,22-23,29H,11-12,14-16,28H2,(H,34,35)(H,30,31,32,33)
InChIKeyFZWFUFAPEQHHOT-UHFFFAOYSA-N
MW484.56 g/mol
LogP2.92
Rot. Bonds8

About 2-amino-3-[4-[4-morpholin-2-yl-6-(naphthalen-2-ylmethylamino)-1,3,5-triazin-2-yl]phenyl]propanoic acid

2-amino-3-[4-[4-morpholin-2-yl-6-(naphthalen-2-ylmethylamino)-1,3,5-triazin-2-yl]phenyl]propanoic acid (PubChem CID 174614317) has the molecular formula C27H28N6O3 and a molecular weight of 484.56 g/mol. Its IUPAC name is 2-amino-3-[4-[4-morpholin-2-yl-6-(naphthalen-2-ylmethylamino)-1,3,5-triazin-2-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-[4-morpholin-2-yl-6-(naphthalen-2-ylmethylamino)-1,3,5-triazin-2-yl]phenyl]propanoic acid
PubChem CID174614317
Molecular FormulaC27H28N6O3
Molecular Weight484.56 g/mol
Exact Mass484.22
IUPAC Name2-amino-3-[4-[4-morpholin-2-yl-6-(naphthalen-2-ylmethylamino)-1,3,5-triazin-2-yl]phenyl]propanoic acid
SMILESNC(Cc1ccc(-c2nc(NCc3ccc4ccccc4c3)nc(C3CNCCO3)n2)cc1)C(=O)O
InChIInChI=1S/C27H28N6O3/c28-22(26(34)35)14-17-5-9-20(10-6-17)24-31-25(23-16-29-11-12-36-23)33-27(32-24)30-15-18-7-8-19-3-1-2-4-21(19)13-18/h1-10,13,22-23,29H,11-12,14-16,28H2,(H,34,35)(H,30,31,32,33)
InChIKeyFZWFUFAPEQHHOT-UHFFFAOYSA-N
XLogP2.92
TPSA135.28 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 52.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-[4-morpholin-2-yl-6-(naphthalen-2-ylmethylamino)-1,3,5-triazin-2-yl]phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[4-[4-morpholin-2-yl-6-(naphthalen-2-ylmethylamino)-1,3,5-triazin-2-yl]phenyl]propanoic acid (CID 174614317) is 2-amino-3-[4-[4-morpholin-2-yl-6-(naphthalen-2-ylmethylamino)-1,3,5-triazin-2-yl]phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-[4-morpholin-2-yl-6-(naphthalen-2-ylmethylamino)-1,3,5-triazin-2-yl]phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-[4-morpholin-2-yl-6-(naphthalen-2-ylmethylamino)-1,3,5-triazin-2-yl]phenyl]propanoic acid is NC(Cc1ccc(-c2nc(NCc3ccc4ccccc4c3)nc(C3CNCCO3)n2)cc1)C(=O)O.
What is the InChIKey of 2-amino-3-[4-[4-morpholin-2-yl-6-(naphthalen-2-ylmethylamino)-1,3,5-triazin-2-yl]phenyl]propanoic acid?
The InChIKey is FZWFUFAPEQHHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O3/c28-22(26(34)35)14-17-5-9-20(10-6-17)24-31-25(23-16-29-11-12-36-23)33-27(32-24)30-15-18-7-8-19-3-1-2-4-21(19)13-18/h1-10,13,22-23,29H,11-12,14-16,28H2,(H,34,35)(H,30,31,32,33).
What are the key properties of 2-amino-3-[4-[4-morpholin-2-yl-6-(naphthalen-2-ylmethylamino)-1,3,5-triazin-2-yl]phenyl]propanoic acid?
2-amino-3-[4-[4-morpholin-2-yl-6-(naphthalen-2-ylmethylamino)-1,3,5-triazin-2-yl]phenyl]propanoic acid has a molecular weight of 484.56 g/mol, XLogP of 2.92, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-[4-morpholin-2-yl-6-(naphthalen-2-ylmethylamino)-1,3,5-triazin-2-yl]phenyl]propanoic acid is sourced from PubChem (CID 174614317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).