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

C25H31N8O2P — CID 155141687

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

4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 155141687) has the molecular formula C25H31N8O2P and a molecular weight of 506.55 g/mol. Its IUPAC name is 4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• PubChem CID: 155141687
• Molecular Formula: C25H31N8O2P
• Molecular Weight: 506.55 g/mol
• Exact Mass: 506.23
• IUPAC Name: 4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• SMILES: COc1nc(N2CCN(C)CC2)ccc1Nc1nc(Nc2ccccc2P(C)(C)=O)c2cc[nH]c2n1
• InChI: InChI=1S/C25H31N8O2P/c1-32-13-15-33(16-14-32)21-10-9-19(24(29-21)35-2)28-25-30-22-17(11-12-26-22)23(31-25)27-18-7-5-6-8-20(18)36(3,4)34/h5-12H,13-16H2,1-4H3,(H3,26,27,28,30,31)
• InChIKey: BWCIZXOSXPKTPA-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 111.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.55
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 155141687) is 4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

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

The canonical SMILES for 4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is COc1nc(N2CCN(C)CC2)ccc1Nc1nc(Nc2ccccc2P(C)(C)=O)c2cc[nH]c2n1.

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

The InChIKey is BWCIZXOSXPKTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N8O2P/c1-32-13-15-33(16-14-32)21-10-9-19(24(29-21)35-2)28-25-30-22-17(11-12-26-22)23(31-25)27-18-7-5-6-8-20(18)36(3,4)34/h5-12H,13-16H2,1-4H3,(H3,26,27,28,30,31).

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

4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 506.55 g/mol, XLogP of 3.85, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 155141687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).