R85

C₃₀H₃₈ClN₈O₂P — CID 155920468

About R85

R85 (PubChem CID 155920468) has the molecular formula C₃₀H₃₈ClN₈O₂P and a molecular weight of 609.12 g/mol. Its IUPAC name is 5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: R85
• PubChem CID: 155920468
• Molecular Formula: C₃₀H₃₈ClN₈O₂P
• Molecular Weight: 609.12 g/mol
• Exact Mass: 608.25
• IUPAC Name: 5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
• SMILES: COc1cc(N2CCC(N(C)C)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
• InChI: InChI=1S/C30H38ClN8O2P/c1-37(2)21-11-13-39(14-12-21)26-16-27(41-4)25(15-22(26)20-17-33-38(3)19-20)35-30-32-18-23(31)29(36-30)34-24-9-7-8-10-28(24)42(5,6)40/h7-10,15-19,21H,11-14H2,1-6H3,(H2,32,34,35,36)
• InChIKey: VRANZECSVKDQPO-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 100.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.12
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of R85?

The IUPAC name of R85 (CID 155920468) is 5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine.

What is the SMILES notation for R85?

The canonical SMILES for R85 is COc1cc(N2CCC(N(C)C)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1.

What is the InChIKey of R85?

The InChIKey is VRANZECSVKDQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38ClN8O2P/c1-37(2)21-11-13-39(14-12-21)26-16-27(41-4)25(15-22(26)20-17-33-38(3)19-20)35-30-32-18-23(31)29(36-30)34-24-9-7-8-10-28(24)42(5,6)40/h7-10,15-19,21H,11-14H2,1-6H3,(H2,32,34,35,36).

What are the key properties of R85?

R85 has a molecular weight of 609.12 g/mol, XLogP of 5.80, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for R85 is sourced from PubChem (CID 155920468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155920468 — identifiers, structure, computed properties (public domain)

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