N,N-dimethyl-3-[[4-[4-methyl-7-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]propan-1-amine oxide

C28H33N9O3 — CID 22225256

About N,N-dimethyl-3-[[4-[4-methyl-7-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]propan-1-amine oxide

N,N-dimethyl-3-[[4-[4-methyl-7-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]propan-1-amine oxide (PubChem CID 22225256) has the molecular formula C28H33N9O3 and a molecular weight of 543.63 g/mol. Its IUPAC name is N,N-dimethyl-3-[[4-[4-methyl-7-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]propan-1-amine oxide.

Molecular Properties

• Compound Name: N,N-dimethyl-3-[[4-[4-methyl-7-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]propan-1-amine oxide
• PubChem CID: 22225256
• Molecular Formula: C28H33N9O3
• Molecular Weight: 543.63 g/mol
• Exact Mass: 543.27
• IUPAC Name: N,N-dimethyl-3-[[4-[4-methyl-7-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]propan-1-amine oxide
• SMILES: Cc1nc(N2CCN(c3ncccn3)CC2)nc2c1ccc(=O)n2-c1ccc(C(=O)NCCC[N+](C)(C)[O-])cc1
• InChI: InChI=1S/C28H33N9O3/c1-20-23-10-11-24(38)36(22-8-6-21(7-9-22)26(39)29-14-5-19-37(2,3)40)25(23)33-28(32-20)35-17-15-34(16-18-35)27-30-12-4-13-31-27/h4,6-13H,5,14-19H2,1-3H3,(H,29,39)
• InChIKey: HZOZIOFJSOOUSF-UHFFFAOYSA-N
• XLogP: 1.90
• TPSA: 132.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.63
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 N,N-dimethyl-3-[[4-[4-methyl-7-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]propan-1-amine oxide?

The IUPAC name of N,N-dimethyl-3-[[4-[4-methyl-7-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]propan-1-amine oxide (CID 22225256) is N,N-dimethyl-3-[[4-[4-methyl-7-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]propan-1-amine oxide.

What is the SMILES notation for N,N-dimethyl-3-[[4-[4-methyl-7-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]propan-1-amine oxide?

The canonical SMILES for N,N-dimethyl-3-[[4-[4-methyl-7-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]propan-1-amine oxide is Cc1nc(N2CCN(c3ncccn3)CC2)nc2c1ccc(=O)n2-c1ccc(C(=O)NCCC[N+](C)(C)[O-])cc1.

What is the InChIKey of N,N-dimethyl-3-[[4-[4-methyl-7-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]propan-1-amine oxide?

The InChIKey is HZOZIOFJSOOUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N9O3/c1-20-23-10-11-24(38)36(22-8-6-21(7-9-22)26(39)29-14-5-19-37(2,3)40)25(23)33-28(32-20)35-17-15-34(16-18-35)27-30-12-4-13-31-27/h4,6-13H,5,14-19H2,1-3H3,(H,29,39).

What are the key properties of N,N-dimethyl-3-[[4-[4-methyl-7-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]propan-1-amine oxide?

N,N-dimethyl-3-[[4-[4-methyl-7-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]propan-1-amine oxide has a molecular weight of 543.63 g/mol, XLogP of 1.90, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-3-[[4-[4-methyl-7-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]propan-1-amine oxide is sourced from PubChem (CID 22225256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).