benzyl (3S,5R)-3-[[4-[2-[5-(benzylsulfonylamino)-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-5-methylpiperidine-1-carboxylate

C41H39FN6O5S — CID 140912814

About benzyl (3S,5R)-3-[[4-[2-[5-(benzylsulfonylamino)-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-5-methylpiperidine-1-carboxylate

benzyl (3S,5R)-3-[[4-[2-[5-(benzylsulfonylamino)-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-5-methylpiperidine-1-carboxylate (PubChem CID 140912814) has the molecular formula C41H39FN6O5S and a molecular weight of 746.87 g/mol. Its IUPAC name is benzyl (3S,5R)-3-[[4-[2-[5-(benzylsulfonylamino)-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-5-methylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (3S,5R)-3-[[4-[2-[5-(benzylsulfonylamino)-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-5-methylpiperidine-1-carboxylate
• PubChem CID: 140912814
• Molecular Formula: C41H39FN6O5S
• Molecular Weight: 746.87 g/mol
• Exact Mass: 746.27
• IUPAC Name: benzyl (3S,5R)-3-[[4-[2-[5-(benzylsulfonylamino)-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-5-methylpiperidine-1-carboxylate
• SMILES: Cc1ccc2c(NS(=O)(=O)Cc3ccccc3)c(F)ccc2c1Oc1ncccc1-c1ccnc(N[C@H]2C[C@@H](C)CN(C(=O)OCc3ccccc3)C2)n1
• InChI: InChI=1S/C41H39FN6O5S/c1-27-22-31(24-48(23-27)41(49)52-25-29-10-5-3-6-11-29)45-40-44-21-19-36(46-40)34-14-9-20-43-39(34)53-38-28(2)15-16-32-33(38)17-18-35(42)37(32)47-54(50,51)26-30-12-7-4-8-13-30/h3-21,27,31,47H,22-26H2,1-2H3,(H,44,45,46)/t27-,31+/m1/s1
• InChIKey: UFJNGKFPMPLUGZ-JOMNFKBKSA-N
• XLogP: 8.33
• TPSA: 135.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.87
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of benzyl (3S,5R)-3-[[4-[2-[5-(benzylsulfonylamino)-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-5-methylpiperidine-1-carboxylate?

The IUPAC name of benzyl (3S,5R)-3-[[4-[2-[5-(benzylsulfonylamino)-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-5-methylpiperidine-1-carboxylate (CID 140912814) is benzyl (3S,5R)-3-[[4-[2-[5-(benzylsulfonylamino)-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-5-methylpiperidine-1-carboxylate.

What is the SMILES notation for benzyl (3S,5R)-3-[[4-[2-[5-(benzylsulfonylamino)-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-5-methylpiperidine-1-carboxylate?

The canonical SMILES for benzyl (3S,5R)-3-[[4-[2-[5-(benzylsulfonylamino)-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-5-methylpiperidine-1-carboxylate is Cc1ccc2c(NS(=O)(=O)Cc3ccccc3)c(F)ccc2c1Oc1ncccc1-c1ccnc(N[C@H]2C[C@@H](C)CN(C(=O)OCc3ccccc3)C2)n1.

What is the InChIKey of benzyl (3S,5R)-3-[[4-[2-[5-(benzylsulfonylamino)-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-5-methylpiperidine-1-carboxylate?

The InChIKey is UFJNGKFPMPLUGZ-JOMNFKBKSA-N. The full InChI is InChI=1S/C41H39FN6O5S/c1-27-22-31(24-48(23-27)41(49)52-25-29-10-5-3-6-11-29)45-40-44-21-19-36(46-40)34-14-9-20-43-39(34)53-38-28(2)15-16-32-33(38)17-18-35(42)37(32)47-54(50,51)26-30-12-7-4-8-13-30/h3-21,27,31,47H,22-26H2,1-2H3,(H,44,45,46)/t27-,31+/m1/s1.

What are the key properties of benzyl (3S,5R)-3-[[4-[2-[5-(benzylsulfonylamino)-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-5-methylpiperidine-1-carboxylate?

benzyl (3S,5R)-3-[[4-[2-[5-(benzylsulfonylamino)-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-5-methylpiperidine-1-carboxylate has a molecular weight of 746.87 g/mol, XLogP of 8.33, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3S,5R)-3-[[4-[2-[5-(benzylsulfonylamino)-6-fluoro-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]-5-methylpiperidine-1-carboxylate is sourced from PubChem (CID 140912814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).