benzyl 3-methoxy-5-[[4-[2-[2-methyl-5-(N-methylsulfonylanilino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

C41H40N6O6S — CID 135327352

About benzyl 3-methoxy-5-[[4-[2-[2-methyl-5-(N-methylsulfonylanilino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

benzyl 3-methoxy-5-[[4-[2-[2-methyl-5-(N-methylsulfonylanilino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 135327352) has the molecular formula C41H40N6O6S and a molecular weight of 744.87 g/mol. Its IUPAC name is benzyl 3-methoxy-5-[[4-[2-[2-methyl-5-(N-methylsulfonylanilino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 3-methoxy-5-[[4-[2-[2-methyl-5-(N-methylsulfonylanilino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• PubChem CID: 135327352
• Molecular Formula: C41H40N6O6S
• Molecular Weight: 744.87 g/mol
• Exact Mass: 744.27
• IUPAC Name: benzyl 3-methoxy-5-[[4-[2-[2-methyl-5-(N-methylsulfonylanilino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• SMILES: COC1CC(Nc2nccc(-c3cccnc3Oc3c(C)ccc4c(N(c5ccccc5)S(C)(=O)=O)cccc34)n2)CN(C(=O)OCc2ccccc2)C1
• InChI: InChI=1S/C41H40N6O6S/c1-28-19-20-33-34(16-10-18-37(33)47(54(3,49)50)31-14-8-5-9-15-31)38(28)53-39-35(17-11-22-42-39)36-21-23-43-40(45-36)44-30-24-32(51-2)26-46(25-30)41(48)52-27-29-12-6-4-7-13-29/h4-23,30,32H,24-27H2,1-3H3,(H,43,44,45)
• InChIKey: DIFDOQMJXNVUNL-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 136.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.87
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of benzyl 3-methoxy-5-[[4-[2-[2-methyl-5-(N-methylsulfonylanilino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The IUPAC name of benzyl 3-methoxy-5-[[4-[2-[2-methyl-5-(N-methylsulfonylanilino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 135327352) is benzyl 3-methoxy-5-[[4-[2-[2-methyl-5-(N-methylsulfonylanilino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for benzyl 3-methoxy-5-[[4-[2-[2-methyl-5-(N-methylsulfonylanilino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for benzyl 3-methoxy-5-[[4-[2-[2-methyl-5-(N-methylsulfonylanilino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is COC1CC(Nc2nccc(-c3cccnc3Oc3c(C)ccc4c(N(c5ccccc5)S(C)(=O)=O)cccc34)n2)CN(C(=O)OCc2ccccc2)C1.

What is the InChIKey of benzyl 3-methoxy-5-[[4-[2-[2-methyl-5-(N-methylsulfonylanilino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The InChIKey is DIFDOQMJXNVUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40N6O6S/c1-28-19-20-33-34(16-10-18-37(33)47(54(3,49)50)31-14-8-5-9-15-31)38(28)53-39-35(17-11-22-42-39)36-21-23-43-40(45-36)44-30-24-32(51-2)26-46(25-30)41(48)52-27-29-12-6-4-7-13-29/h4-23,30,32H,24-27H2,1-3H3,(H,43,44,45).

What are the key properties of benzyl 3-methoxy-5-[[4-[2-[2-methyl-5-(N-methylsulfonylanilino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

benzyl 3-methoxy-5-[[4-[2-[2-methyl-5-(N-methylsulfonylanilino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 744.87 g/mol, XLogP of 7.73, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-methoxy-5-[[4-[2-[2-methyl-5-(N-methylsulfonylanilino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 135327352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).