[4-[(1-dimethylphosphorylnaphthalen-2-yl)amino]-2-[2-methoxy-5-methyl-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)anilino]pyrimidin-5-yl] N,N-dimethylcarbamate

C35H44N7O4P — CID 146622295

About [4-[(1-dimethylphosphorylnaphthalen-2-yl)amino]-2-[2-methoxy-5-methyl-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)anilino]pyrimidin-5-yl] N,N-dimethylcarbamate

[4-[(1-dimethylphosphorylnaphthalen-2-yl)amino]-2-[2-methoxy-5-methyl-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)anilino]pyrimidin-5-yl] N,N-dimethylcarbamate (PubChem CID 146622295) has the molecular formula C35H44N7O4P and a molecular weight of 657.76 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]pyrimidin-5-yl] N,N-dimethylcarbamate.

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]pyrimidin-5-yl] N,N-dimethylcarbamate
• PubChem CID: 146622295
• Molecular Formula: C35H44N7O4P
• Molecular Weight: 657.76 g/mol
• Exact Mass: 657.32
• 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]pyrimidin-5-yl] N,N-dimethylcarbamate
• SMILES: COc1cc(N2CCC3(CC2)CN(C)C3)c(C)cc1Nc1ncc(OC(=O)N(C)C)c(Nc2ccc3ccccc3c2P(C)(C)=O)n1
• InChI: InChI=1S/C35H44N7O4P/c1-23-18-27(29(45-5)19-28(23)42-16-14-35(15-17-42)21-41(4)22-35)38-33-36-20-30(46-34(43)40(2)3)32(39-33)37-26-13-12-24-10-8-9-11-25(24)31(26)47(6,7)44/h8-13,18-20H,14-17,21-22H2,1-7H3,(H2,36,37,38,39)
• InChIKey: OILRGDZJDQYCIJ-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 112.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.76
LogP ≤ 5	6.27
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 [4-[(1-dimethylphosphorylnaphthalen-2-yl)amino]-2-[2-methoxy-5-methyl-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)anilino]pyrimidin-5-yl] N,N-dimethylcarbamate?

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]pyrimidin-5-yl] N,N-dimethylcarbamate (CID 146622295) is [4-[(1-dimethylphosphorylnaphthalen-2-yl)amino]-2-[2-methoxy-5-methyl-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)anilino]pyrimidin-5-yl] N,N-dimethylcarbamate.

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]pyrimidin-5-yl] N,N-dimethylcarbamate?

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]pyrimidin-5-yl] N,N-dimethylcarbamate is COc1cc(N2CCC3(CC2)CN(C)C3)c(C)cc1Nc1ncc(OC(=O)N(C)C)c(Nc2ccc3ccccc3c2P(C)(C)=O)n1.

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]pyrimidin-5-yl] N,N-dimethylcarbamate?

The InChIKey is OILRGDZJDQYCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N7O4P/c1-23-18-27(29(45-5)19-28(23)42-16-14-35(15-17-42)21-41(4)22-35)38-33-36-20-30(46-34(43)40(2)3)32(39-33)37-26-13-12-24-10-8-9-11-25(24)31(26)47(6,7)44/h8-13,18-20H,14-17,21-22H2,1-7H3,(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]pyrimidin-5-yl] N,N-dimethylcarbamate?

[4-[(1-dimethylphosphorylnaphthalen-2-yl)amino]-2-[2-methoxy-5-methyl-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)anilino]pyrimidin-5-yl] N,N-dimethylcarbamate has a molecular weight of 657.76 g/mol, XLogP of 6.27, 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]pyrimidin-5-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 146622295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).