N-[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-4-oxobutyl]-4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzamide

C24H33N9O5 — CID 144728169

About N-[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-4-oxobutyl]-4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzamide

N-[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-4-oxobutyl]-4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzamide (PubChem CID 144728169) has the molecular formula C24H33N9O5 and a molecular weight of 527.59 g/mol. Its IUPAC name is N-[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-4-oxobutyl]-4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzamide.

Molecular Properties

• Compound Name: N-[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-4-oxobutyl]-4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzamide
• PubChem CID: 144728169
• Molecular Formula: C24H33N9O5
• Molecular Weight: 527.59 g/mol
• Exact Mass: 527.26
• IUPAC Name: N-[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-4-oxobutyl]-4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzamide
• SMILES: NCCOCCOCCNC(=O)CCCNC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1
• InChI: InChI=1S/C24H33N9O5/c25-7-10-37-12-13-38-11-9-27-19(34)2-1-8-28-22(35)16-3-5-17(6-4-16)29-14-18-15-30-21-20(31-18)23(36)33-24(26)32-21/h3-6,15,29H,1-2,7-14,25H2,(H,27,34)(H,28,35)(H3,26,30,32,33,36)
• InChIKey: FYSAZZAHTIVZNS-UHFFFAOYSA-N
• XLogP: -0.47
• TPSA: 212.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	527.59
LogP ≤ 5	-0.47
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-4-oxobutyl]-4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzamide?

The IUPAC name of N-[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-4-oxobutyl]-4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzamide (CID 144728169) is N-[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-4-oxobutyl]-4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzamide.

What is the SMILES notation for N-[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-4-oxobutyl]-4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzamide?

The canonical SMILES for N-[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-4-oxobutyl]-4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzamide is NCCOCCOCCNC(=O)CCCNC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1.

What is the InChIKey of N-[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-4-oxobutyl]-4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzamide?

The InChIKey is FYSAZZAHTIVZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N9O5/c25-7-10-37-12-13-38-11-9-27-19(34)2-1-8-28-22(35)16-3-5-17(6-4-16)29-14-18-15-30-21-20(31-18)23(36)33-24(26)32-21/h3-6,15,29H,1-2,7-14,25H2,(H,27,34)(H,28,35)(H3,26,30,32,33,36).

What are the key properties of N-[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-4-oxobutyl]-4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzamide?

N-[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-4-oxobutyl]-4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzamide has a molecular weight of 527.59 g/mol, XLogP of -0.47, 16 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-4-oxobutyl]-4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzamide is sourced from PubChem (CID 144728169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).