4-[(6-dimethylphosphoryl-2-pyridinyl)amino]-2-[(3-methyl-10-thia-3-azatricyclo[7.4.1.05,14]tetradeca-5(14),6,8-trien-7-yl)amino]pyrimidine-5-carbonitrile

C25H28N7OPS — CID 171605926

About 4-[(6-dimethylphosphoryl-2-pyridinyl)amino]-2-[(3-methyl-10-thia-3-azatricyclo[7.4.1.05,14]tetradeca-5(14),6,8-trien-7-yl)amino]pyrimidine-5-carbonitrile

4-[(6-dimethylphosphoryl-2-pyridinyl)amino]-2-[(3-methyl-10-thia-3-azatricyclo[7.4.1.05,14]tetradeca-5(14),6,8-trien-7-yl)amino]pyrimidine-5-carbonitrile (PubChem CID 171605926) has the molecular formula C25H28N7OPS and a molecular weight of 505.59 g/mol. Its IUPAC name is 4-[(6-dimethylphosphoryl-2-pyridinyl)amino]-2-[(3-methyl-10-thia-3-azatricyclo[7.4.1.05,14]tetradeca-5(14),6,8-trien-7-yl)amino]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-[(6-dimethylphosphoryl-2-pyridinyl)amino]-2-[(3-methyl-10-thia-3-azatricyclo[7.4.1.05,14]tetradeca-5(14),6,8-trien-7-yl)amino]pyrimidine-5-carbonitrile
• PubChem CID: 171605926
• Molecular Formula: C25H28N7OPS
• Molecular Weight: 505.59 g/mol
• Exact Mass: 505.18
• IUPAC Name: 4-[(6-dimethylphosphoryl-2-pyridinyl)amino]-2-[(3-methyl-10-thia-3-azatricyclo[7.4.1.05,14]tetradeca-5(14),6,8-trien-7-yl)amino]pyrimidine-5-carbonitrile
• SMILES: CN1Cc2cc(Nc3ncc(C#N)c(Nc4cccc(P(C)(C)=O)n4)n3)cc3c2C(CCCS3)C1
• InChI: InChI=1S/C25H28N7OPS/c1-32-14-16-6-5-9-35-20-11-19(10-17(15-32)23(16)20)28-25-27-13-18(12-26)24(31-25)30-21-7-4-8-22(29-21)34(2,3)33/h4,7-8,10-11,13,16H,5-6,9,14-15H2,1-3H3,(H2,27,28,29,30,31)
• InChIKey: XQXMDSUTSAICJV-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 106.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.59
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
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-[(6-dimethylphosphoryl-2-pyridinyl)amino]-2-[(3-methyl-10-thia-3-azatricyclo[7.4.1.05,14]tetradeca-5(14),6,8-trien-7-yl)amino]pyrimidine-5-carbonitrile?

The IUPAC name of 4-[(6-dimethylphosphoryl-2-pyridinyl)amino]-2-[(3-methyl-10-thia-3-azatricyclo[7.4.1.05,14]tetradeca-5(14),6,8-trien-7-yl)amino]pyrimidine-5-carbonitrile (CID 171605926) is 4-[(6-dimethylphosphoryl-2-pyridinyl)amino]-2-[(3-methyl-10-thia-3-azatricyclo[7.4.1.05,14]tetradeca-5(14),6,8-trien-7-yl)amino]pyrimidine-5-carbonitrile.

What is the SMILES notation for 4-[(6-dimethylphosphoryl-2-pyridinyl)amino]-2-[(3-methyl-10-thia-3-azatricyclo[7.4.1.05,14]tetradeca-5(14),6,8-trien-7-yl)amino]pyrimidine-5-carbonitrile?

The canonical SMILES for 4-[(6-dimethylphosphoryl-2-pyridinyl)amino]-2-[(3-methyl-10-thia-3-azatricyclo[7.4.1.05,14]tetradeca-5(14),6,8-trien-7-yl)amino]pyrimidine-5-carbonitrile is CN1Cc2cc(Nc3ncc(C#N)c(Nc4cccc(P(C)(C)=O)n4)n3)cc3c2C(CCCS3)C1.

What is the InChIKey of 4-[(6-dimethylphosphoryl-2-pyridinyl)amino]-2-[(3-methyl-10-thia-3-azatricyclo[7.4.1.05,14]tetradeca-5(14),6,8-trien-7-yl)amino]pyrimidine-5-carbonitrile?

The InChIKey is XQXMDSUTSAICJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N7OPS/c1-32-14-16-6-5-9-35-20-11-19(10-17(15-32)23(16)20)28-25-27-13-18(12-26)24(31-25)30-21-7-4-8-22(29-21)34(2,3)33/h4,7-8,10-11,13,16H,5-6,9,14-15H2,1-3H3,(H2,27,28,29,30,31).

What are the key properties of 4-[(6-dimethylphosphoryl-2-pyridinyl)amino]-2-[(3-methyl-10-thia-3-azatricyclo[7.4.1.05,14]tetradeca-5(14),6,8-trien-7-yl)amino]pyrimidine-5-carbonitrile?

4-[(6-dimethylphosphoryl-2-pyridinyl)amino]-2-[(3-methyl-10-thia-3-azatricyclo[7.4.1.05,14]tetradeca-5(14),6,8-trien-7-yl)amino]pyrimidine-5-carbonitrile has a molecular weight of 505.59 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6-dimethylphosphoryl-2-pyridinyl)amino]-2-[(3-methyl-10-thia-3-azatricyclo[7.4.1.05,14]tetradeca-5(14),6,8-trien-7-yl)amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 171605926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).