4-[(5-dimethylphosphoryloxyquinoxalin-6-yl)amino]-2-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-2-ylanilino]pyrimidine-5-carbonitrile

C30H31N10O4P — CID 175555875

About 4-[(5-dimethylphosphoryloxyquinoxalin-6-yl)amino]-2-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-2-ylanilino]pyrimidine-5-carbonitrile

4-[(5-dimethylphosphoryloxyquinoxalin-6-yl)amino]-2-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-2-ylanilino]pyrimidine-5-carbonitrile (PubChem CID 175555875) has the molecular formula C30H31N10O4P and a molecular weight of 626.62 g/mol. Its IUPAC name is 4-[(5-dimethylphosphoryloxyquinoxalin-6-yl)amino]-2-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-2-ylanilino]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-[(5-dimethylphosphoryloxyquinoxalin-6-yl)amino]-2-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-2-ylanilino]pyrimidine-5-carbonitrile
• PubChem CID: 175555875
• Molecular Formula: C30H31N10O4P
• Molecular Weight: 626.62 g/mol
• Exact Mass: 626.23
• IUPAC Name: 4-[(5-dimethylphosphoryloxyquinoxalin-6-yl)amino]-2-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-2-ylanilino]pyrimidine-5-carbonitrile
• SMILES: COc1cc(C2CNCCO2)c(-c2cnn(C)c2)cc1Nc1ncc(C#N)c(Nc2ccc3nccnc3c2OP(C)(C)=O)n1
• InChI: InChI=1S/C30H31N10O4P/c1-40-17-19(15-36-40)20-11-24(25(42-2)12-21(20)26-16-32-9-10-43-26)38-30-35-14-18(13-31)29(39-30)37-23-6-5-22-27(34-8-7-33-22)28(23)44-45(3,4)41/h5-8,11-12,14-15,17,26,32H,9-10,16H2,1-4H3,(H2,35,37,38,39)
• InChIKey: YNDXWTZXQYCLSJ-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 174.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.62
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(5-dimethylphosphoryloxyquinoxalin-6-yl)amino]-2-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-2-ylanilino]pyrimidine-5-carbonitrile?

The IUPAC name of 4-[(5-dimethylphosphoryloxyquinoxalin-6-yl)amino]-2-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-2-ylanilino]pyrimidine-5-carbonitrile (CID 175555875) is 4-[(5-dimethylphosphoryloxyquinoxalin-6-yl)amino]-2-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-2-ylanilino]pyrimidine-5-carbonitrile.

What is the SMILES notation for 4-[(5-dimethylphosphoryloxyquinoxalin-6-yl)amino]-2-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-2-ylanilino]pyrimidine-5-carbonitrile?

The canonical SMILES for 4-[(5-dimethylphosphoryloxyquinoxalin-6-yl)amino]-2-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-2-ylanilino]pyrimidine-5-carbonitrile is COc1cc(C2CNCCO2)c(-c2cnn(C)c2)cc1Nc1ncc(C#N)c(Nc2ccc3nccnc3c2OP(C)(C)=O)n1.

What is the InChIKey of 4-[(5-dimethylphosphoryloxyquinoxalin-6-yl)amino]-2-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-2-ylanilino]pyrimidine-5-carbonitrile?

The InChIKey is YNDXWTZXQYCLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N10O4P/c1-40-17-19(15-36-40)20-11-24(25(42-2)12-21(20)26-16-32-9-10-43-26)38-30-35-14-18(13-31)29(39-30)37-23-6-5-22-27(34-8-7-33-22)28(23)44-45(3,4)41/h5-8,11-12,14-15,17,26,32H,9-10,16H2,1-4H3,(H2,35,37,38,39).

What are the key properties of 4-[(5-dimethylphosphoryloxyquinoxalin-6-yl)amino]-2-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-2-ylanilino]pyrimidine-5-carbonitrile?

4-[(5-dimethylphosphoryloxyquinoxalin-6-yl)amino]-2-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-2-ylanilino]pyrimidine-5-carbonitrile has a molecular weight of 626.62 g/mol, XLogP of 4.77, 9 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5-dimethylphosphoryloxyquinoxalin-6-yl)amino]-2-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-2-ylanilino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 175555875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).