tert-butyl 3-[[4-[2-[2,6-dimethyl-5-(2-methylpropylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

C35H44N6O5S — CID 175024772

About tert-butyl 3-[[4-[2-[2,6-dimethyl-5-(2-methylpropylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl 3-[[4-[2-[2,6-dimethyl-5-(2-methylpropylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 175024772) has the molecular formula C35H44N6O5S and a molecular weight of 660.84 g/mol. Its IUPAC name is tert-butyl 3-[[4-[2-[2,6-dimethyl-5-(2-methylpropylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[4-[2-[2,6-dimethyl-5-(2-methylpropylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• PubChem CID: 175024772
• Molecular Formula: C35H44N6O5S
• Molecular Weight: 660.84 g/mol
• Exact Mass: 660.31
• IUPAC Name: tert-butyl 3-[[4-[2-[2,6-dimethyl-5-(2-methylpropylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• SMILES: Cc1ccc2c(Oc3ncccc3-c3ccnc(NC4CCCN(C(=O)OC(C)(C)C)C4)n3)c(C)ccc2c1NS(=O)(=O)CC(C)C
• InChI: InChI=1S/C35H44N6O5S/c1-22(2)21-47(43,44)40-30-23(3)12-15-27-26(30)14-13-24(4)31(27)45-32-28(11-8-17-36-32)29-16-18-37-33(39-29)38-25-10-9-19-41(20-25)34(42)46-35(5,6)7/h8,11-18,22,25,40H,9-10,19-21H2,1-7H3,(H,37,38,39)
• InChIKey: HFGBKDJUJXCDLS-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 135.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.84
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-[2-[2,6-dimethyl-5-(2-methylpropylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[4-[2-[2,6-dimethyl-5-(2-methylpropylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 175024772) is tert-butyl 3-[[4-[2-[2,6-dimethyl-5-(2-methylpropylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[4-[2-[2,6-dimethyl-5-(2-methylpropylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[4-[2-[2,6-dimethyl-5-(2-methylpropylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is Cc1ccc2c(Oc3ncccc3-c3ccnc(NC4CCCN(C(=O)OC(C)(C)C)C4)n3)c(C)ccc2c1NS(=O)(=O)CC(C)C.

What is the InChIKey of tert-butyl 3-[[4-[2-[2,6-dimethyl-5-(2-methylpropylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The InChIKey is HFGBKDJUJXCDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N6O5S/c1-22(2)21-47(43,44)40-30-23(3)12-15-27-26(30)14-13-24(4)31(27)45-32-28(11-8-17-36-32)29-16-18-37-33(39-29)38-25-10-9-19-41(20-25)34(42)46-35(5,6)7/h8,11-18,22,25,40H,9-10,19-21H2,1-7H3,(H,37,38,39).

What are the key properties of tert-butyl 3-[[4-[2-[2,6-dimethyl-5-(2-methylpropylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

tert-butyl 3-[[4-[2-[2,6-dimethyl-5-(2-methylpropylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 660.84 g/mol, XLogP of 7.31, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[4-[2-[2,6-dimethyl-5-(2-methylpropylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 175024772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).