tert-butyl N-[4-[[4-[2-[2-methyl-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamate

C34H42N6O5S — CID 140912524

About tert-butyl N-[4-[[4-[2-[2-methyl-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamate

tert-butyl N-[4-[[4-[2-[2-methyl-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamate (PubChem CID 140912524) has the molecular formula C34H42N6O5S and a molecular weight of 646.81 g/mol. Its IUPAC name is tert-butyl N-[4-[[4-[2-[2-methyl-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[4-[2-[2-methyl-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamate
• PubChem CID: 140912524
• Molecular Formula: C34H42N6O5S
• Molecular Weight: 646.81 g/mol
• Exact Mass: 646.29
• IUPAC Name: tert-butyl N-[4-[[4-[2-[2-methyl-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamate
• SMILES: CCCS(=O)(=O)Nc1cccc2c(Oc3ncccc3-c3ccnc(NC4CCC(NC(=O)OC(C)(C)C)CC4)n3)c(C)ccc12
• InChI: InChI=1S/C34H42N6O5S/c1-6-21-46(42,43)40-29-11-7-9-26-25(29)17-12-22(2)30(26)44-31-27(10-8-19-35-31)28-18-20-36-32(39-28)37-23-13-15-24(16-14-23)38-33(41)45-34(3,4)5/h7-12,17-20,23-24,40H,6,13-16,21H2,1-5H3,(H,38,41)(H,36,37,39)
• InChIKey: RKELDWRRNQRXFI-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 144.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.81
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[4-[2-[2-methyl-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamate?

The IUPAC name of tert-butyl N-[4-[[4-[2-[2-methyl-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamate (CID 140912524) is tert-butyl N-[4-[[4-[2-[2-methyl-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[[4-[2-[2-methyl-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[[4-[2-[2-methyl-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamate is CCCS(=O)(=O)Nc1cccc2c(Oc3ncccc3-c3ccnc(NC4CCC(NC(=O)OC(C)(C)C)CC4)n3)c(C)ccc12.

What is the InChIKey of tert-butyl N-[4-[[4-[2-[2-methyl-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamate?

The InChIKey is RKELDWRRNQRXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N6O5S/c1-6-21-46(42,43)40-29-11-7-9-26-25(29)17-12-22(2)30(26)44-31-27(10-8-19-35-31)28-18-20-36-32(39-28)37-23-13-15-24(16-14-23)38-33(41)45-34(3,4)5/h7-12,17-20,23-24,40H,6,13-16,21H2,1-5H3,(H,38,41)(H,36,37,39).

What are the key properties of tert-butyl N-[4-[[4-[2-[2-methyl-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamate?

tert-butyl N-[4-[[4-[2-[2-methyl-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamate has a molecular weight of 646.81 g/mol, XLogP of 7.19, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[4-[2-[2-methyl-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 140912524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).