N-[4-amino-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-(pyridin-4-ylamino)pyrimidin-5-yl]ethanesulfonamide

C27H26F2N8O3S — CID 86274781

About N-[4-amino-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-(pyridin-4-ylamino)pyrimidin-5-yl]ethanesulfonamide

N-[4-amino-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-(pyridin-4-ylamino)pyrimidin-5-yl]ethanesulfonamide (PubChem CID 86274781) has the molecular formula C27H26F2N8O3S and a molecular weight of 580.62 g/mol. Its IUPAC name is N-[4-amino-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-(pyridin-4-ylamino)pyrimidin-5-yl]ethanesulfonamide.

Molecular Properties

• Compound Name: N-[4-amino-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-(pyridin-4-ylamino)pyrimidin-5-yl]ethanesulfonamide
• PubChem CID: 86274781
• Molecular Formula: C27H26F2N8O3S
• Molecular Weight: 580.62 g/mol
• Exact Mass: 580.18
• IUPAC Name: N-[4-amino-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-(pyridin-4-ylamino)pyrimidin-5-yl]ethanesulfonamide
• SMILES: CCOc1cc(F)c(Cn2nc(-c3nc(N)c(NS(=O)(=O)CC)c(Nc4ccncc4)n3)c3ccccc32)c(F)c1
• InChI: InChI=1S/C27H26F2N8O3S/c1-3-40-17-13-20(28)19(21(29)14-17)15-37-22-8-6-5-7-18(22)23(35-37)26-33-25(30)24(36-41(38,39)4-2)27(34-26)32-16-9-11-31-12-10-16/h5-14,36H,3-4,15H2,1-2H3,(H3,30,31,32,33,34)
• InChIKey: JWZNTYCVYQIPEJ-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 149.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.62
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-(pyridin-4-ylamino)pyrimidin-5-yl]ethanesulfonamide?

The IUPAC name of N-[4-amino-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-(pyridin-4-ylamino)pyrimidin-5-yl]ethanesulfonamide (CID 86274781) is N-[4-amino-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-(pyridin-4-ylamino)pyrimidin-5-yl]ethanesulfonamide.

What is the SMILES notation for N-[4-amino-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-(pyridin-4-ylamino)pyrimidin-5-yl]ethanesulfonamide?

The canonical SMILES for N-[4-amino-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-(pyridin-4-ylamino)pyrimidin-5-yl]ethanesulfonamide is CCOc1cc(F)c(Cn2nc(-c3nc(N)c(NS(=O)(=O)CC)c(Nc4ccncc4)n3)c3ccccc32)c(F)c1.

What is the InChIKey of N-[4-amino-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-(pyridin-4-ylamino)pyrimidin-5-yl]ethanesulfonamide?

The InChIKey is JWZNTYCVYQIPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N8O3S/c1-3-40-17-13-20(28)19(21(29)14-17)15-37-22-8-6-5-7-18(22)23(35-37)26-33-25(30)24(36-41(38,39)4-2)27(34-26)32-16-9-11-31-12-10-16/h5-14,36H,3-4,15H2,1-2H3,(H3,30,31,32,33,34).

What are the key properties of N-[4-amino-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-(pyridin-4-ylamino)pyrimidin-5-yl]ethanesulfonamide?

N-[4-amino-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-(pyridin-4-ylamino)pyrimidin-5-yl]ethanesulfonamide has a molecular weight of 580.62 g/mol, XLogP of 4.70, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-amino-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-6-(pyridin-4-ylamino)pyrimidin-5-yl]ethanesulfonamide is sourced from PubChem (CID 86274781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).