4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-6-(4-methylpiperazin-1-yl)-5-(1,3-oxazol-4-yl)-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C30H32N11O3P — CID 164563856

About 4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-6-(4-methylpiperazin-1-yl)-5-(1,3-oxazol-4-yl)-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-6-(4-methylpiperazin-1-yl)-5-(1,3-oxazol-4-yl)-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 164563856) has the molecular formula C30H32N11O3P and a molecular weight of 625.63 g/mol. Its IUPAC name is 4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-6-(4-methylpiperazin-1-yl)-5-(1,3-oxazol-4-yl)-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-6-(4-methylpiperazin-1-yl)-5-(1,3-oxazol-4-yl)-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• PubChem CID: 164563856
• Molecular Formula: C30H32N11O3P
• Molecular Weight: 625.63 g/mol
• Exact Mass: 625.24
• IUPAC Name: 4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-6-(4-methylpiperazin-1-yl)-5-(1,3-oxazol-4-yl)-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• SMILES: COc1nc(N2CCN(C)CC2)c(-c2cocn2)cc1Nc1nc(Nc2ccc3nccnc3c2P(C)(C)=O)c2cc[nH]c2n1
• InChI: InChI=1S/C30H32N11O3P/c1-40-11-13-41(14-12-40)28-19(23-16-44-17-34-23)15-22(29(39-28)43-2)36-30-37-26-18(7-8-33-26)27(38-30)35-21-6-5-20-24(32-10-9-31-20)25(21)45(3,4)42/h5-10,15-17H,11-14H2,1-4H3,(H3,33,35,36,37,38)
• InChIKey: VMXFKOYIECMHIQ-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 163.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.63
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-6-(4-methylpiperazin-1-yl)-5-(1,3-oxazol-4-yl)-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The IUPAC name of 4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-6-(4-methylpiperazin-1-yl)-5-(1,3-oxazol-4-yl)-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 164563856) is 4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-6-(4-methylpiperazin-1-yl)-5-(1,3-oxazol-4-yl)-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-6-(4-methylpiperazin-1-yl)-5-(1,3-oxazol-4-yl)-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-6-(4-methylpiperazin-1-yl)-5-(1,3-oxazol-4-yl)-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is COc1nc(N2CCN(C)CC2)c(-c2cocn2)cc1Nc1nc(Nc2ccc3nccnc3c2P(C)(C)=O)c2cc[nH]c2n1.

What is the InChIKey of 4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-6-(4-methylpiperazin-1-yl)-5-(1,3-oxazol-4-yl)-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The InChIKey is VMXFKOYIECMHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N11O3P/c1-40-11-13-41(14-12-40)28-19(23-16-44-17-34-23)15-22(29(39-28)43-2)36-30-37-26-18(7-8-33-26)27(38-30)35-21-6-5-20-24(32-10-9-31-20)25(21)45(3,4)42/h5-10,15-17H,11-14H2,1-4H3,(H3,33,35,36,37,38).

What are the key properties of 4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-6-(4-methylpiperazin-1-yl)-5-(1,3-oxazol-4-yl)-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-6-(4-methylpiperazin-1-yl)-5-(1,3-oxazol-4-yl)-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 625.63 g/mol, XLogP of 4.45, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-6-(4-methylpiperazin-1-yl)-5-(1,3-oxazol-4-yl)-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 164563856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).