4-[(2,4-diaminopteridin-6-yl)methylamino]-N-[4-[2-[hydroxy(dimethyl)silyl]ethylamino]-4-oxobutyl]benzamide

C22H31N9O3Si — CID 152852519

About 4-[(2,4-diaminopteridin-6-yl)methylamino]-N-[4-[2-[hydroxy(dimethyl)silyl]ethylamino]-4-oxobutyl]benzamide

4-[(2,4-diaminopteridin-6-yl)methylamino]-N-[4-[2-[hydroxy(dimethyl)silyl]ethylamino]-4-oxobutyl]benzamide (PubChem CID 152852519) has the molecular formula C22H31N9O3Si and a molecular weight of 497.64 g/mol. Its IUPAC name is 4-[(2,4-diaminopteridin-6-yl)methylamino]-N-[4-[2-[hydroxy(dimethyl)silyl]ethylamino]-4-oxobutyl]benzamide.

Molecular Properties

• Compound Name: 4-[(2,4-diaminopteridin-6-yl)methylamino]-N-[4-[2-[hydroxy(dimethyl)silyl]ethylamino]-4-oxobutyl]benzamide
• PubChem CID: 152852519
• Molecular Formula: C22H31N9O3Si
• Molecular Weight: 497.64 g/mol
• Exact Mass: 497.23
• IUPAC Name: 4-[(2,4-diaminopteridin-6-yl)methylamino]-N-[4-[2-[hydroxy(dimethyl)silyl]ethylamino]-4-oxobutyl]benzamide
• SMILES: C[Si](C)(O)CCNC(=O)CCCNC(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3n2)cc1
• InChI: InChI=1S/C22H31N9O3Si/c1-35(2,34)11-10-25-17(32)4-3-9-26-21(33)14-5-7-15(8-6-14)27-12-16-13-28-20-18(29-16)19(23)30-22(24)31-20/h5-8,13,27,34H,3-4,9-12H2,1-2H3,(H,25,32)(H,26,33)(H4,23,24,28,30,31)
• InChIKey: TVQQQBOIVHAFFJ-UHFFFAOYSA-N
• XLogP: 1.02
• TPSA: 194.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.64
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-diaminopteridin-6-yl)methylamino]-N-[4-[2-[hydroxy(dimethyl)silyl]ethylamino]-4-oxobutyl]benzamide?

The IUPAC name of 4-[(2,4-diaminopteridin-6-yl)methylamino]-N-[4-[2-[hydroxy(dimethyl)silyl]ethylamino]-4-oxobutyl]benzamide (CID 152852519) is 4-[(2,4-diaminopteridin-6-yl)methylamino]-N-[4-[2-[hydroxy(dimethyl)silyl]ethylamino]-4-oxobutyl]benzamide.

What is the SMILES notation for 4-[(2,4-diaminopteridin-6-yl)methylamino]-N-[4-[2-[hydroxy(dimethyl)silyl]ethylamino]-4-oxobutyl]benzamide?

The canonical SMILES for 4-[(2,4-diaminopteridin-6-yl)methylamino]-N-[4-[2-[hydroxy(dimethyl)silyl]ethylamino]-4-oxobutyl]benzamide is C[Si](C)(O)CCNC(=O)CCCNC(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3n2)cc1.

What is the InChIKey of 4-[(2,4-diaminopteridin-6-yl)methylamino]-N-[4-[2-[hydroxy(dimethyl)silyl]ethylamino]-4-oxobutyl]benzamide?

The InChIKey is TVQQQBOIVHAFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N9O3Si/c1-35(2,34)11-10-25-17(32)4-3-9-26-21(33)14-5-7-15(8-6-14)27-12-16-13-28-20-18(29-16)19(23)30-22(24)31-20/h5-8,13,27,34H,3-4,9-12H2,1-2H3,(H,25,32)(H,26,33)(H4,23,24,28,30,31).

What are the key properties of 4-[(2,4-diaminopteridin-6-yl)methylamino]-N-[4-[2-[hydroxy(dimethyl)silyl]ethylamino]-4-oxobutyl]benzamide?

4-[(2,4-diaminopteridin-6-yl)methylamino]-N-[4-[2-[hydroxy(dimethyl)silyl]ethylamino]-4-oxobutyl]benzamide has a molecular weight of 497.64 g/mol, XLogP of 1.02, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2,4-diaminopteridin-6-yl)methylamino]-N-[4-[2-[hydroxy(dimethyl)silyl]ethylamino]-4-oxobutyl]benzamide is sourced from PubChem (CID 152852519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).