benzyl (3R,5S)-3-methyl-5-[[4-[2-[2-methyl-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

C37H40N6O5S — CID 140912542

About benzyl (3R,5S)-3-methyl-5-[[4-[2-[2-methyl-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

benzyl (3R,5S)-3-methyl-5-[[4-[2-[2-methyl-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 140912542) has the molecular formula C37H40N6O5S and a molecular weight of 680.83 g/mol. Its IUPAC name is benzyl (3R,5S)-3-methyl-5-[[4-[2-[2-methyl-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (3R,5S)-3-methyl-5-[[4-[2-[2-methyl-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• PubChem CID: 140912542
• Molecular Formula: C37H40N6O5S
• Molecular Weight: 680.83 g/mol
• Exact Mass: 680.28
• IUPAC Name: benzyl (3R,5S)-3-methyl-5-[[4-[2-[2-methyl-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• SMILES: CCCS(=O)(=O)Nc1cccc2c(Oc3ncccc3-c3ccnc(N[C@H]4C[C@@H](C)CN(C(=O)OCc5ccccc5)C4)n3)c(C)ccc12
• InChI: InChI=1S/C37H40N6O5S/c1-4-20-49(45,46)42-33-14-8-12-30-29(33)16-15-26(3)34(30)48-35-31(13-9-18-38-35)32-17-19-39-36(41-32)40-28-21-25(2)22-43(23-28)37(44)47-24-27-10-6-5-7-11-27/h5-19,25,28,42H,4,20-24H2,1-3H3,(H,39,40,41)/t25-,28+/m1/s1
• InChIKey: IUMPGFHXWVWMRP-NAKRPHOHSA-N
• XLogP: 7.40
• TPSA: 135.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.83
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of benzyl (3R,5S)-3-methyl-5-[[4-[2-[2-methyl-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The IUPAC name of benzyl (3R,5S)-3-methyl-5-[[4-[2-[2-methyl-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 140912542) is benzyl (3R,5S)-3-methyl-5-[[4-[2-[2-methyl-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for benzyl (3R,5S)-3-methyl-5-[[4-[2-[2-methyl-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for benzyl (3R,5S)-3-methyl-5-[[4-[2-[2-methyl-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is CCCS(=O)(=O)Nc1cccc2c(Oc3ncccc3-c3ccnc(N[C@H]4C[C@@H](C)CN(C(=O)OCc5ccccc5)C4)n3)c(C)ccc12.

What is the InChIKey of benzyl (3R,5S)-3-methyl-5-[[4-[2-[2-methyl-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The InChIKey is IUMPGFHXWVWMRP-NAKRPHOHSA-N. The full InChI is InChI=1S/C37H40N6O5S/c1-4-20-49(45,46)42-33-14-8-12-30-29(33)16-15-26(3)34(30)48-35-31(13-9-18-38-35)32-17-19-39-36(41-32)40-28-21-25(2)22-43(23-28)37(44)47-24-27-10-6-5-7-11-27/h5-19,25,28,42H,4,20-24H2,1-3H3,(H,39,40,41)/t25-,28+/m1/s1.

What are the key properties of benzyl (3R,5S)-3-methyl-5-[[4-[2-[2-methyl-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

benzyl (3R,5S)-3-methyl-5-[[4-[2-[2-methyl-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 680.83 g/mol, XLogP of 7.40, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3R,5S)-3-methyl-5-[[4-[2-[2-methyl-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 140912542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).