3-[[3-[[4-[2-(aminomethyl)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]methyl-methylamino]propanoic acid

C20H23N7O2 — CID 59475826

IUPAC3-[[3-[[4-[2-(aminomethyl)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]methyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)Cc1cccc(Nc2ncnc(-c3ccnc(CN)c3)n2)c1
InChIInChI=1S/C20H23N7O2/c1-27(8-6-18(28)29)12-14-3-2-4-16(9-14)25-20-24-13-23-19(26-20)15-5-7-22-17(10-15)11-21/h2-5,7,9-10,13H,6,8,11-12,21H2,1H3,(H,28,29)(H,23,24,25,26)
InChIKeyZTTYGIIFVUFCMN-UHFFFAOYSA-N
MW393.45 g/mol
LogP2.04
Rot. Bonds9

About 3-[[3-[[4-[2-(aminomethyl)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]methyl-methylamino]propanoic acid

3-[[3-[[4-[2-(aminomethyl)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]methyl-methylamino]propanoic acid (PubChem CID 59475826) has the molecular formula C20H23N7O2 and a molecular weight of 393.45 g/mol. Its IUPAC name is 3-[[3-[[4-[2-(aminomethyl)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]methyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[3-[[4-[2-(aminomethyl)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]methyl-methylamino]propanoic acid
PubChem CID59475826
Molecular FormulaC20H23N7O2
Molecular Weight393.45 g/mol
Exact Mass393.19
IUPAC Name3-[[3-[[4-[2-(aminomethyl)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]methyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)Cc1cccc(Nc2ncnc(-c3ccnc(CN)c3)n2)c1
InChIInChI=1S/C20H23N7O2/c1-27(8-6-18(28)29)12-14-3-2-4-16(9-14)25-20-24-13-23-19(26-20)15-5-7-22-17(10-15)11-21/h2-5,7,9-10,13H,6,8,11-12,21H2,1H3,(H,28,29)(H,23,24,25,26)
InChIKeyZTTYGIIFVUFCMN-UHFFFAOYSA-N
XLogP2.04
TPSA130.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[[3-[[4-[2-(aminomethyl)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]methyl-methylamino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[4-[2-(aminomethyl)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]methyl-methylamino]propanoic acid?
The IUPAC name of 3-[[3-[[4-[2-(aminomethyl)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]methyl-methylamino]propanoic acid (CID 59475826) is 3-[[3-[[4-[2-(aminomethyl)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]methyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[[3-[[4-[2-(aminomethyl)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]methyl-methylamino]propanoic acid?
The canonical SMILES for 3-[[3-[[4-[2-(aminomethyl)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]methyl-methylamino]propanoic acid is CN(CCC(=O)O)Cc1cccc(Nc2ncnc(-c3ccnc(CN)c3)n2)c1.
What is the InChIKey of 3-[[3-[[4-[2-(aminomethyl)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]methyl-methylamino]propanoic acid?
The InChIKey is ZTTYGIIFVUFCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O2/c1-27(8-6-18(28)29)12-14-3-2-4-16(9-14)25-20-24-13-23-19(26-20)15-5-7-22-17(10-15)11-21/h2-5,7,9-10,13H,6,8,11-12,21H2,1H3,(H,28,29)(H,23,24,25,26).
What are the key properties of 3-[[3-[[4-[2-(aminomethyl)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]methyl-methylamino]propanoic acid?
3-[[3-[[4-[2-(aminomethyl)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]methyl-methylamino]propanoic acid has a molecular weight of 393.45 g/mol, XLogP of 2.04, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[[4-[2-(aminomethyl)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]methyl-methylamino]propanoic acid is sourced from PubChem (CID 59475826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).