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

C21H26N8O2 — CID 59475777

IUPAC2-[[3-[[4-[2-(3-aminopropylamino)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]methyl-methylamino]acetic acid
SMILESCN(CC(=O)O)Cc1cccc(Nc2ncnc(-c3ccnc(NCCCN)c3)n2)c1
InChIInChI=1S/C21H26N8O2/c1-29(13-19(30)31)12-15-4-2-5-17(10-15)27-21-26-14-25-20(28-21)16-6-9-24-18(11-16)23-8-3-7-22/h2,4-6,9-11,14H,3,7-8,12-13,22H2,1H3,(H,23,24)(H,30,31)(H,25,26,27,28)
InChIKeyDQYLRCAVXVNNQE-UHFFFAOYSA-N
MW422.49 g/mol
LogP1.95
Rot. Bonds11

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

2-[[3-[[4-[2-(3-aminopropylamino)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]methyl-methylamino]acetic acid (PubChem CID 59475777) has the molecular formula C21H26N8O2 and a molecular weight of 422.49 g/mol. Its IUPAC name is 2-[[3-[[4-[2-(3-aminopropylamino)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]methyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[[4-[2-(3-aminopropylamino)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]methyl-methylamino]acetic acid
PubChem CID59475777
Molecular FormulaC21H26N8O2
Molecular Weight422.49 g/mol
Exact Mass422.22
IUPAC Name2-[[3-[[4-[2-(3-aminopropylamino)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]methyl-methylamino]acetic acid
SMILESCN(CC(=O)O)Cc1cccc(Nc2ncnc(-c3ccnc(NCCCN)c3)n2)c1
InChIInChI=1S/C21H26N8O2/c1-29(13-19(30)31)12-15-4-2-5-17(10-15)27-21-26-14-25-20(28-21)16-6-9-24-18(11-16)23-8-3-7-22/h2,4-6,9-11,14H,3,7-8,12-13,22H2,1H3,(H,23,24)(H,30,31)(H,25,26,27,28)
InChIKeyDQYLRCAVXVNNQE-UHFFFAOYSA-N
XLogP1.95
TPSA142.18 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 51.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[4-[2-(3-aminopropylamino)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]methyl-methylamino]acetic acid?
The IUPAC name of 2-[[3-[[4-[2-(3-aminopropylamino)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]methyl-methylamino]acetic acid (CID 59475777) is 2-[[3-[[4-[2-(3-aminopropylamino)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]methyl-methylamino]acetic acid.
What is the SMILES notation for 2-[[3-[[4-[2-(3-aminopropylamino)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]methyl-methylamino]acetic acid?
The canonical SMILES for 2-[[3-[[4-[2-(3-aminopropylamino)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]methyl-methylamino]acetic acid is CN(CC(=O)O)Cc1cccc(Nc2ncnc(-c3ccnc(NCCCN)c3)n2)c1.
What is the InChIKey of 2-[[3-[[4-[2-(3-aminopropylamino)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]methyl-methylamino]acetic acid?
The InChIKey is DQYLRCAVXVNNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N8O2/c1-29(13-19(30)31)12-15-4-2-5-17(10-15)27-21-26-14-25-20(28-21)16-6-9-24-18(11-16)23-8-3-7-22/h2,4-6,9-11,14H,3,7-8,12-13,22H2,1H3,(H,23,24)(H,30,31)(H,25,26,27,28).
What are the key properties of 2-[[3-[[4-[2-(3-aminopropylamino)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]methyl-methylamino]acetic acid?
2-[[3-[[4-[2-(3-aminopropylamino)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]methyl-methylamino]acetic acid has a molecular weight of 422.49 g/mol, XLogP of 1.95, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[4-[2-(3-aminopropylamino)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]methyl-methylamino]acetic acid is sourced from PubChem (CID 59475777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).