[4-[(1-dimethylphosphorylnaphthalen-2-yl)amino]-2-[2-methoxy-5-methyl-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite

C34H39IN7O2PS — CID 154973191

About [4-[(1-dimethylphosphorylnaphthalen-2-yl)amino]-2-[2-methoxy-5-methyl-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite

[4-[(1-dimethylphosphorylnaphthalen-2-yl)amino]-2-[2-methoxy-5-methyl-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite (PubChem CID 154973191) has the molecular formula C34H39IN7O2PS and a molecular weight of 767.68 g/mol. Its IUPAC name is [4-[(1-dimethylphosphorylnaphthalen-2-yl)amino]-2-[2-methoxy-5-methyl-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite.

Molecular Properties

• Compound Name: [4-[(1-dimethylphosphorylnaphthalen-2-yl)amino]-2-[2-methoxy-5-methyl-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite
• PubChem CID: 154973191
• Molecular Formula: C34H39IN7O2PS
• Molecular Weight: 767.68 g/mol
• Exact Mass: 767.17
• IUPAC Name: [4-[(1-dimethylphosphorylnaphthalen-2-yl)amino]-2-[2-methoxy-5-methyl-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite
• SMILES: COc1cc(N2CCC3(CC2)CN(C)C3)c(C)cc1Nc1nc(Nc2ccc3ccccc3c2P(C)(C)=O)c2ccn(SI)c2n1
• InChI: InChI=1S/C34H39IN7O2PS/c1-22-18-27(29(44-3)19-28(22)41-16-13-34(14-17-41)20-40(2)21-34)37-33-38-31(25-12-15-42(46-35)32(25)39-33)36-26-11-10-23-8-6-7-9-24(23)30(26)45(4,5)43/h6-12,15,18-19H,13-14,16-17,20-21H2,1-5H3,(H2,36,37,38,39)
• InChIKey: CYSLHSQDBBSZAO-UHFFFAOYSA-N
• XLogP: 8.02
• TPSA: 87.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.68
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(1-dimethylphosphorylnaphthalen-2-yl)amino]-2-[2-methoxy-5-methyl-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite?

The IUPAC name of [4-[(1-dimethylphosphorylnaphthalen-2-yl)amino]-2-[2-methoxy-5-methyl-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite (CID 154973191) is [4-[(1-dimethylphosphorylnaphthalen-2-yl)amino]-2-[2-methoxy-5-methyl-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite.

What is the SMILES notation for [4-[(1-dimethylphosphorylnaphthalen-2-yl)amino]-2-[2-methoxy-5-methyl-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite?

The canonical SMILES for [4-[(1-dimethylphosphorylnaphthalen-2-yl)amino]-2-[2-methoxy-5-methyl-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite is COc1cc(N2CCC3(CC2)CN(C)C3)c(C)cc1Nc1nc(Nc2ccc3ccccc3c2P(C)(C)=O)c2ccn(SI)c2n1.

What is the InChIKey of [4-[(1-dimethylphosphorylnaphthalen-2-yl)amino]-2-[2-methoxy-5-methyl-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite?

The InChIKey is CYSLHSQDBBSZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39IN7O2PS/c1-22-18-27(29(44-3)19-28(22)41-16-13-34(14-17-41)20-40(2)21-34)37-33-38-31(25-12-15-42(46-35)32(25)39-33)36-26-11-10-23-8-6-7-9-24(23)30(26)45(4,5)43/h6-12,15,18-19H,13-14,16-17,20-21H2,1-5H3,(H2,36,37,38,39).

What are the key properties of [4-[(1-dimethylphosphorylnaphthalen-2-yl)amino]-2-[2-methoxy-5-methyl-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite?

[4-[(1-dimethylphosphorylnaphthalen-2-yl)amino]-2-[2-methoxy-5-methyl-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite has a molecular weight of 767.68 g/mol, XLogP of 8.02, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(1-dimethylphosphorylnaphthalen-2-yl)amino]-2-[2-methoxy-5-methyl-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite is sourced from PubChem (CID 154973191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).