3-[[4-[2-(2-aminoethylamino)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]-N,N-dimethylpropan-1-amine oxide

C22H29N7O3 — CID 22225165

About 3-[[4-[2-(2-aminoethylamino)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]-N,N-dimethylpropan-1-amine oxide

3-[[4-[2-(2-aminoethylamino)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]-N,N-dimethylpropan-1-amine oxide (PubChem CID 22225165) has the molecular formula C22H29N7O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is 3-[[4-[2-(2-aminoethylamino)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]-N,N-dimethylpropan-1-amine oxide.

Molecular Properties

• Compound Name: 3-[[4-[2-(2-aminoethylamino)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]-N,N-dimethylpropan-1-amine oxide
• PubChem CID: 22225165
• Molecular Formula: C22H29N7O3
• Molecular Weight: 439.52 g/mol
• Exact Mass: 439.23
• IUPAC Name: 3-[[4-[2-(2-aminoethylamino)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]-N,N-dimethylpropan-1-amine oxide
• SMILES: Cc1nc(NCCN)nc2c1ccc(=O)n2-c1ccc(C(=O)NCCC[N+](C)(C)[O-])cc1
• InChI: InChI=1S/C22H29N7O3/c1-15-18-9-10-19(30)28(20(18)27-22(26-15)25-13-11-23)17-7-5-16(6-8-17)21(31)24-12-4-14-29(2,3)32/h5-10H,4,11-14,23H2,1-3H3,(H,24,31)(H,25,26,27)
• InChIKey: GEBLDIHHLTYWLN-UHFFFAOYSA-N
• XLogP: 1.15
• TPSA: 137.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.52
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(2-aminoethylamino)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]-N,N-dimethylpropan-1-amine oxide?

The IUPAC name of 3-[[4-[2-(2-aminoethylamino)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]-N,N-dimethylpropan-1-amine oxide (CID 22225165) is 3-[[4-[2-(2-aminoethylamino)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]-N,N-dimethylpropan-1-amine oxide.

What is the SMILES notation for 3-[[4-[2-(2-aminoethylamino)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]-N,N-dimethylpropan-1-amine oxide?

The canonical SMILES for 3-[[4-[2-(2-aminoethylamino)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]-N,N-dimethylpropan-1-amine oxide is Cc1nc(NCCN)nc2c1ccc(=O)n2-c1ccc(C(=O)NCCC[N+](C)(C)[O-])cc1.

What is the InChIKey of 3-[[4-[2-(2-aminoethylamino)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]-N,N-dimethylpropan-1-amine oxide?

The InChIKey is GEBLDIHHLTYWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O3/c1-15-18-9-10-19(30)28(20(18)27-22(26-15)25-13-11-23)17-7-5-16(6-8-17)21(31)24-12-4-14-29(2,3)32/h5-10H,4,11-14,23H2,1-3H3,(H,24,31)(H,25,26,27).

What are the key properties of 3-[[4-[2-(2-aminoethylamino)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]-N,N-dimethylpropan-1-amine oxide?

3-[[4-[2-(2-aminoethylamino)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]-N,N-dimethylpropan-1-amine oxide has a molecular weight of 439.52 g/mol, XLogP of 1.15, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[2-(2-aminoethylamino)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]-N,N-dimethylpropan-1-amine oxide is sourced from PubChem (CID 22225165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).