4-[(6-dimethylphosphoryl-2-pyridinyl)amino]-2-[(7-methyl-3-thia-7-azatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-11-yl)amino]pyrimidine-5-carbonitrile

C24H26N7OPS — CID 171605710

About 4-[(6-dimethylphosphoryl-2-pyridinyl)amino]-2-[(7-methyl-3-thia-7-azatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-11-yl)amino]pyrimidine-5-carbonitrile

4-[(6-dimethylphosphoryl-2-pyridinyl)amino]-2-[(7-methyl-3-thia-7-azatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-11-yl)amino]pyrimidine-5-carbonitrile (PubChem CID 171605710) has the molecular formula C24H26N7OPS and a molecular weight of 491.56 g/mol. Its IUPAC name is 4-[(6-dimethylphosphoryl-2-pyridinyl)amino]-2-[(7-methyl-3-thia-7-azatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-11-yl)amino]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-[(6-dimethylphosphoryl-2-pyridinyl)amino]-2-[(7-methyl-3-thia-7-azatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-11-yl)amino]pyrimidine-5-carbonitrile
• PubChem CID: 171605710
• Molecular Formula: C24H26N7OPS
• Molecular Weight: 491.56 g/mol
• Exact Mass: 491.17
• IUPAC Name: 4-[(6-dimethylphosphoryl-2-pyridinyl)amino]-2-[(7-methyl-3-thia-7-azatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-11-yl)amino]pyrimidine-5-carbonitrile
• SMILES: CN1Cc2cc(Nc3ncc(C#N)c(Nc4cccc(P(C)(C)=O)n4)n3)cc3c2C(CSC3)C1
• InChI: InChI=1S/C24H26N7OPS/c1-31-11-15-7-19(8-16-13-34-14-18(12-31)22(15)16)27-24-26-10-17(9-25)23(30-24)29-20-5-4-6-21(28-20)33(2,3)32/h4-8,10,18H,11-14H2,1-3H3,(H2,26,27,28,29,30)
• InChIKey: DRDOPHZADMTASS-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 106.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.56
LogP ≤ 5	4.25
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-[(7-methyl-3-thia-7-azatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-11-yl)amino]pyrimidine-5-carbonitrile?

The IUPAC name of 4-[(6-dimethylphosphoryl-2-pyridinyl)amino]-2-[(7-methyl-3-thia-7-azatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-11-yl)amino]pyrimidine-5-carbonitrile (CID 171605710) is 4-[(6-dimethylphosphoryl-2-pyridinyl)amino]-2-[(7-methyl-3-thia-7-azatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-11-yl)amino]pyrimidine-5-carbonitrile.

What is the SMILES notation for 4-[(6-dimethylphosphoryl-2-pyridinyl)amino]-2-[(7-methyl-3-thia-7-azatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-11-yl)amino]pyrimidine-5-carbonitrile?

The canonical SMILES for 4-[(6-dimethylphosphoryl-2-pyridinyl)amino]-2-[(7-methyl-3-thia-7-azatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-11-yl)amino]pyrimidine-5-carbonitrile is CN1Cc2cc(Nc3ncc(C#N)c(Nc4cccc(P(C)(C)=O)n4)n3)cc3c2C(CSC3)C1.

What is the InChIKey of 4-[(6-dimethylphosphoryl-2-pyridinyl)amino]-2-[(7-methyl-3-thia-7-azatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-11-yl)amino]pyrimidine-5-carbonitrile?

The InChIKey is DRDOPHZADMTASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N7OPS/c1-31-11-15-7-19(8-16-13-34-14-18(12-31)22(15)16)27-24-26-10-17(9-25)23(30-24)29-20-5-4-6-21(28-20)33(2,3)32/h4-8,10,18H,11-14H2,1-3H3,(H2,26,27,28,29,30).

What are the key properties of 4-[(6-dimethylphosphoryl-2-pyridinyl)amino]-2-[(7-methyl-3-thia-7-azatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-11-yl)amino]pyrimidine-5-carbonitrile?

4-[(6-dimethylphosphoryl-2-pyridinyl)amino]-2-[(7-methyl-3-thia-7-azatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-11-yl)amino]pyrimidine-5-carbonitrile has a molecular weight of 491.56 g/mol, XLogP of 4.25, 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-[(7-methyl-3-thia-7-azatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-11-yl)amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 171605710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).