2-cyclohexyl-N-[2,3-difluoro-4-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]ethanesulfonamide

C28H34F2N6O3S — CID 146528194

About 2-cyclohexyl-N-[2,3-difluoro-4-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]ethanesulfonamide

2-cyclohexyl-N-[2,3-difluoro-4-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]ethanesulfonamide (PubChem CID 146528194) has the molecular formula C28H34F2N6O3S and a molecular weight of 572.68 g/mol. Its IUPAC name is 2-cyclohexyl-N-[2,3-difluoro-4-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]ethanesulfonamide.

Molecular Properties

• Compound Name: 2-cyclohexyl-N-[2,3-difluoro-4-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]ethanesulfonamide
• PubChem CID: 146528194
• Molecular Formula: C28H34F2N6O3S
• Molecular Weight: 572.68 g/mol
• Exact Mass: 572.24
• IUPAC Name: 2-cyclohexyl-N-[2,3-difluoro-4-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]ethanesulfonamide
• SMILES: O=S(=O)(CCC1CCCCC1)Nc1ccc(Oc2ncccc2-c2ccnc(NC3CCCNC3)n2)c(F)c1F
• InChI: InChI=1S/C28H34F2N6O3S/c29-25-23(36-40(37,38)17-13-19-6-2-1-3-7-19)10-11-24(26(25)30)39-27-21(9-5-15-32-27)22-12-16-33-28(35-22)34-20-8-4-14-31-18-20/h5,9-12,15-16,19-20,31,36H,1-4,6-8,13-14,17-18H2,(H,33,34,35)
• InChIKey: SWQHMZAGHIQBOL-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 118.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.68
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-N-[2,3-difluoro-4-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]ethanesulfonamide?

The IUPAC name of 2-cyclohexyl-N-[2,3-difluoro-4-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]ethanesulfonamide (CID 146528194) is 2-cyclohexyl-N-[2,3-difluoro-4-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]ethanesulfonamide.

What is the SMILES notation for 2-cyclohexyl-N-[2,3-difluoro-4-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]ethanesulfonamide?

The canonical SMILES for 2-cyclohexyl-N-[2,3-difluoro-4-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]ethanesulfonamide is O=S(=O)(CCC1CCCCC1)Nc1ccc(Oc2ncccc2-c2ccnc(NC3CCCNC3)n2)c(F)c1F.

What is the InChIKey of 2-cyclohexyl-N-[2,3-difluoro-4-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]ethanesulfonamide?

The InChIKey is SWQHMZAGHIQBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F2N6O3S/c29-25-23(36-40(37,38)17-13-19-6-2-1-3-7-19)10-11-24(26(25)30)39-27-21(9-5-15-32-27)22-12-16-33-28(35-22)34-20-8-4-14-31-18-20/h5,9-12,15-16,19-20,31,36H,1-4,6-8,13-14,17-18H2,(H,33,34,35).

What are the key properties of 2-cyclohexyl-N-[2,3-difluoro-4-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]ethanesulfonamide?

2-cyclohexyl-N-[2,3-difluoro-4-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]ethanesulfonamide has a molecular weight of 572.68 g/mol, XLogP of 5.49, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexyl-N-[2,3-difluoro-4-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]ethanesulfonamide is sourced from PubChem (CID 146528194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).