tert-butyl (3S)-3-[[4-[2-[5-(benzylsulfonylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

C37H40N6O5S — CID 140912764

About tert-butyl (3S)-3-[[4-[2-[5-(benzylsulfonylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl (3S)-3-[[4-[2-[5-(benzylsulfonylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 140912764) has the molecular formula C37H40N6O5S and a molecular weight of 680.83 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-[2-[5-(benzylsulfonylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[[4-[2-[5-(benzylsulfonylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• PubChem CID: 140912764
• Molecular Formula: C37H40N6O5S
• Molecular Weight: 680.83 g/mol
• Exact Mass: 680.28
• IUPAC Name: tert-butyl (3S)-3-[[4-[2-[5-(benzylsulfonylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• SMILES: Cc1ccc2c(NS(=O)(=O)Cc3ccccc3)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)n1
• InChI: InChI=1S/C37H40N6O5S/c1-25-17-18-28-29(14-8-16-32(28)42-49(45,46)24-26-11-6-5-7-12-26)33(25)47-34-30(15-9-20-38-34)31-19-21-39-35(41-31)40-27-13-10-22-43(23-27)36(44)48-37(2,3)4/h5-9,11-12,14-21,27,42H,10,13,22-24H2,1-4H3,(H,39,40,41)/t27-/m0/s1
• InChIKey: BWXUPVZCPPXNKF-MHZLTWQESA-N
• XLogP: 7.55
• TPSA: 135.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.83
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[4-[2-[5-(benzylsulfonylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[[4-[2-[5-(benzylsulfonylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 140912764) is tert-butyl (3S)-3-[[4-[2-[5-(benzylsulfonylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[[4-[2-[5-(benzylsulfonylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[[4-[2-[5-(benzylsulfonylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is Cc1ccc2c(NS(=O)(=O)Cc3ccccc3)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)n1.

What is the InChIKey of tert-butyl (3S)-3-[[4-[2-[5-(benzylsulfonylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The InChIKey is BWXUPVZCPPXNKF-MHZLTWQESA-N. The full InChI is InChI=1S/C37H40N6O5S/c1-25-17-18-28-29(14-8-16-32(28)42-49(45,46)24-26-11-6-5-7-12-26)33(25)47-34-30(15-9-20-38-34)31-19-21-39-35(41-31)40-27-13-10-22-43(23-27)36(44)48-37(2,3)4/h5-9,11-12,14-21,27,42H,10,13,22-24H2,1-4H3,(H,39,40,41)/t27-/m0/s1.

What are the key properties of tert-butyl (3S)-3-[[4-[2-[5-(benzylsulfonylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

tert-butyl (3S)-3-[[4-[2-[5-(benzylsulfonylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 680.83 g/mol, XLogP of 7.55, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[4-[2-[5-(benzylsulfonylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 140912764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).