5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-5-(6-oxa-2-azaspiro[3.4]octan-2-yl)-3-pyridinyl]pyrimidine-2,4-diamine

C24H28ClN6O3P — CID 146200696

About 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-5-(6-oxa-2-azaspiro[3.4]octan-2-yl)-3-pyridinyl]pyrimidine-2,4-diamine

5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-5-(6-oxa-2-azaspiro[3.4]octan-2-yl)-3-pyridinyl]pyrimidine-2,4-diamine (PubChem CID 146200696) has the molecular formula C24H28ClN6O3P and a molecular weight of 514.95 g/mol. Its IUPAC name is 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-5-(6-oxa-2-azaspiro[3.4]octan-2-yl)-3-pyridinyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-5-(6-oxa-2-azaspiro[3.4]octan-2-yl)-3-pyridinyl]pyrimidine-2,4-diamine
• PubChem CID: 146200696
• Molecular Formula: C24H28ClN6O3P
• Molecular Weight: 514.95 g/mol
• Exact Mass: 514.16
• IUPAC Name: 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-5-(6-oxa-2-azaspiro[3.4]octan-2-yl)-3-pyridinyl]pyrimidine-2,4-diamine
• SMILES: COc1ncc(N2CC3(CCOC3)C2)cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
• InChI: InChI=1S/C24H28ClN6O3P/c1-33-22-19(10-16(11-26-22)31-13-24(14-31)8-9-34-15-24)29-23-27-12-17(25)21(30-23)28-18-6-4-5-7-20(18)35(2,3)32/h4-7,10-12H,8-9,13-15H2,1-3H3,(H2,27,28,29,30)
• InChIKey: HMIJWRKQLNPPET-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 101.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.95
LogP ≤ 5	4.50
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 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-5-(6-oxa-2-azaspiro[3.4]octan-2-yl)-3-pyridinyl]pyrimidine-2,4-diamine?

The IUPAC name of 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-5-(6-oxa-2-azaspiro[3.4]octan-2-yl)-3-pyridinyl]pyrimidine-2,4-diamine (CID 146200696) is 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-5-(6-oxa-2-azaspiro[3.4]octan-2-yl)-3-pyridinyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-5-(6-oxa-2-azaspiro[3.4]octan-2-yl)-3-pyridinyl]pyrimidine-2,4-diamine?

The canonical SMILES for 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-5-(6-oxa-2-azaspiro[3.4]octan-2-yl)-3-pyridinyl]pyrimidine-2,4-diamine is COc1ncc(N2CC3(CCOC3)C2)cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1.

What is the InChIKey of 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-5-(6-oxa-2-azaspiro[3.4]octan-2-yl)-3-pyridinyl]pyrimidine-2,4-diamine?

The InChIKey is HMIJWRKQLNPPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN6O3P/c1-33-22-19(10-16(11-26-22)31-13-24(14-31)8-9-34-15-24)29-23-27-12-17(25)21(30-23)28-18-6-4-5-7-20(18)35(2,3)32/h4-7,10-12H,8-9,13-15H2,1-3H3,(H2,27,28,29,30).

What are the key properties of 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-5-(6-oxa-2-azaspiro[3.4]octan-2-yl)-3-pyridinyl]pyrimidine-2,4-diamine?

5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-5-(6-oxa-2-azaspiro[3.4]octan-2-yl)-3-pyridinyl]pyrimidine-2,4-diamine has a molecular weight of 514.95 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-5-(6-oxa-2-azaspiro[3.4]octan-2-yl)-3-pyridinyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 146200696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).