tert-butyl N-[4-[[4-[2-[2-chloro-6-fluoro-4-(propylsulfonylamino)phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamate

C29H36ClFN6O5S — CID 146528076

About tert-butyl N-[4-[[4-[2-[2-chloro-6-fluoro-4-(propylsulfonylamino)phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamate

tert-butyl N-[4-[[4-[2-[2-chloro-6-fluoro-4-(propylsulfonylamino)phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamate (PubChem CID 146528076) has the molecular formula C29H36ClFN6O5S and a molecular weight of 635.16 g/mol. Its IUPAC name is tert-butyl N-[4-[[4-[2-[2-chloro-6-fluoro-4-(propylsulfonylamino)phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[4-[2-[2-chloro-6-fluoro-4-(propylsulfonylamino)phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamate
• PubChem CID: 146528076
• Molecular Formula: C29H36ClFN6O5S
• Molecular Weight: 635.16 g/mol
• Exact Mass: 634.21
• IUPAC Name: tert-butyl N-[4-[[4-[2-[2-chloro-6-fluoro-4-(propylsulfonylamino)phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamate
• SMILES: CCCS(=O)(=O)Nc1cc(F)c(Oc2ncccc2-c2ccnc(NC3CCC(NC(=O)OC(C)(C)C)CC3)n2)c(Cl)c1
• InChI: InChI=1S/C29H36ClFN6O5S/c1-5-15-43(39,40)37-20-16-22(30)25(23(31)17-20)41-26-21(7-6-13-32-26)24-12-14-33-27(36-24)34-18-8-10-19(11-9-18)35-28(38)42-29(2,3)4/h6-7,12-14,16-19,37H,5,8-11,15H2,1-4H3,(H,35,38)(H,33,34,36)
• InChIKey: BRKGSSBDFOMRQC-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 144.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.16
LogP ≤ 5	6.52
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-chloro-6-fluoro-4-(propylsulfonylamino)phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamate?

The IUPAC name of tert-butyl N-[4-[[4-[2-[2-chloro-6-fluoro-4-(propylsulfonylamino)phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamate (CID 146528076) is tert-butyl N-[4-[[4-[2-[2-chloro-6-fluoro-4-(propylsulfonylamino)phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[[4-[2-[2-chloro-6-fluoro-4-(propylsulfonylamino)phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[[4-[2-[2-chloro-6-fluoro-4-(propylsulfonylamino)phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamate is CCCS(=O)(=O)Nc1cc(F)c(Oc2ncccc2-c2ccnc(NC3CCC(NC(=O)OC(C)(C)C)CC3)n2)c(Cl)c1.

What is the InChIKey of tert-butyl N-[4-[[4-[2-[2-chloro-6-fluoro-4-(propylsulfonylamino)phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamate?

The InChIKey is BRKGSSBDFOMRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClFN6O5S/c1-5-15-43(39,40)37-20-16-22(30)25(23(31)17-20)41-26-21(7-6-13-32-26)24-12-14-33-27(36-24)34-18-8-10-19(11-9-18)35-28(38)42-29(2,3)4/h6-7,12-14,16-19,37H,5,8-11,15H2,1-4H3,(H,35,38)(H,33,34,36).

What are the key properties of tert-butyl N-[4-[[4-[2-[2-chloro-6-fluoro-4-(propylsulfonylamino)phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamate?

tert-butyl N-[4-[[4-[2-[2-chloro-6-fluoro-4-(propylsulfonylamino)phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamate has a molecular weight of 635.16 g/mol, XLogP of 6.52, 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-chloro-6-fluoro-4-(propylsulfonylamino)phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 146528076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).