2-[3-[4-[4-[3-(aminomethyl)anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]propyl-methylamino]acetic acid

C21H25N7O2 — CID 59475831

IUPAC2-[3-[4-[4-[3-(aminomethyl)anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]propyl-methylamino]acetic acid
SMILESCN(CCCc1cc(-c2ncnc(Nc3cccc(CN)c3)n2)ccn1)CC(=O)O
InChIInChI=1S/C21H25N7O2/c1-28(13-19(29)30)9-3-6-17-11-16(7-8-23-17)20-24-14-25-21(27-20)26-18-5-2-4-15(10-18)12-22/h2,4-5,7-8,10-11,14H,3,6,9,12-13,22H2,1H3,(H,29,30)(H,24,25,26,27)
InChIKeyRSAADTHXNCKDCF-UHFFFAOYSA-N
MW407.48 g/mol
LogP2.08
Rot. Bonds10

About 2-[3-[4-[4-[3-(aminomethyl)anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]propyl-methylamino]acetic acid

2-[3-[4-[4-[3-(aminomethyl)anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]propyl-methylamino]acetic acid (PubChem CID 59475831) has the molecular formula C21H25N7O2 and a molecular weight of 407.48 g/mol. Its IUPAC name is 2-[3-[4-[4-[3-(aminomethyl)anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]propyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[3-[4-[4-[3-(aminomethyl)anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]propyl-methylamino]acetic acid
PubChem CID59475831
Molecular FormulaC21H25N7O2
Molecular Weight407.48 g/mol
Exact Mass407.21
IUPAC Name2-[3-[4-[4-[3-(aminomethyl)anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]propyl-methylamino]acetic acid
SMILESCN(CCCc1cc(-c2ncnc(Nc3cccc(CN)c3)n2)ccn1)CC(=O)O
InChIInChI=1S/C21H25N7O2/c1-28(13-19(29)30)9-3-6-17-11-16(7-8-23-17)20-24-14-25-21(27-20)26-18-5-2-4-15(10-18)12-22/h2,4-5,7-8,10-11,14H,3,6,9,12-13,22H2,1H3,(H,29,30)(H,24,25,26,27)
InChIKeyRSAADTHXNCKDCF-UHFFFAOYSA-N
XLogP2.08
TPSA130.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[3-[4-[4-[3-(aminomethyl)anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]propyl-methylamino]acetic acid with MolForge

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Related Compounds

3-[[3-[[4-[2-(aminomethyl)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]methyl-methylamino]propanoic acid
CID 59475826
2,2-dimethylpropyl-[3-[4-[4-[3-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]propyl]carbamic acid
CID 67365355
2-[[3-[[4-[2-(3-aminopropylamino)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]methyl-methylamino]acetic acid
CID 59475777
3-[[3-[[4-[2-(2-aminoethylamino)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]methyl-methylamino]prop-1-en-2-ol
CID 143387553
tert-butyl-[2-[3-[[4-[2-(3-hydroxyprop-1-ynyl)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]ethyl]carbamic acid
CID 68634963
2-[3-[[4-[2-(3-hydroxyprop-1-ynyl)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]ethylcarbamic acid
CID 70496564
4-[4-[3-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]pyridine-2-carbonitrile
CID 59475730
N-ethyl-N-methyl-4-[4-[3-(pentafluoro-λ6-sulfanyl)anilino]-1,3,5-triazin-2-yl]pyridine-2-carboxamide
CID 87372094
[1-[3-[[4-[2-(3-hydroxyprop-1-ynyl)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]-3,3-dimethylbutan-2-yl] carbamate
CID 67083555
tert-butyl N-[3-[4-[4-[3-(hydroxymethyl)anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]prop-2-ynyl]-N-methylcarbamate
CID 59475772
N-[3-(aminomethyl)phenyl]-2-[3-(dimethylamino)propyl-methylamino]acetamide
CID 63694626
N-[3-(aminomethyl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 64586478

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[4-[3-(aminomethyl)anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]propyl-methylamino]acetic acid?
The IUPAC name of 2-[3-[4-[4-[3-(aminomethyl)anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]propyl-methylamino]acetic acid (CID 59475831) is 2-[3-[4-[4-[3-(aminomethyl)anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]propyl-methylamino]acetic acid.
What is the SMILES notation for 2-[3-[4-[4-[3-(aminomethyl)anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]propyl-methylamino]acetic acid?
The canonical SMILES for 2-[3-[4-[4-[3-(aminomethyl)anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]propyl-methylamino]acetic acid is CN(CCCc1cc(-c2ncnc(Nc3cccc(CN)c3)n2)ccn1)CC(=O)O.
What is the InChIKey of 2-[3-[4-[4-[3-(aminomethyl)anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]propyl-methylamino]acetic acid?
The InChIKey is RSAADTHXNCKDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O2/c1-28(13-19(29)30)9-3-6-17-11-16(7-8-23-17)20-24-14-25-21(27-20)26-18-5-2-4-15(10-18)12-22/h2,4-5,7-8,10-11,14H,3,6,9,12-13,22H2,1H3,(H,29,30)(H,24,25,26,27).
What are the key properties of 2-[3-[4-[4-[3-(aminomethyl)anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]propyl-methylamino]acetic acid?
2-[3-[4-[4-[3-(aminomethyl)anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]propyl-methylamino]acetic acid has a molecular weight of 407.48 g/mol, XLogP of 2.08, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[4-[3-(aminomethyl)anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]propyl-methylamino]acetic acid is sourced from PubChem (CID 59475831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).