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

C32H29F2N9O3S — CID 86275504

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

N-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4,6-bis(pyridin-4-ylamino)pyrimidin-5-yl]ethanesulfonamide (PubChem CID 86275504) has the molecular formula C32H29F2N9O3S and a molecular weight of 657.71 g/mol. Its IUPAC name is N-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4,6-bis(pyridin-4-ylamino)pyrimidin-5-yl]ethanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4,6-bis(pyridin-4-ylamino)pyrimidin-5-yl]ethanesulfonamide
• PubChem CID: 86275504
• Molecular Formula: C32H29F2N9O3S
• Molecular Weight: 657.71 g/mol
• Exact Mass: 657.21
• IUPAC Name: N-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4,6-bis(pyridin-4-ylamino)pyrimidin-5-yl]ethanesulfonamide
• SMILES: CCOc1cc(F)c(Cn2nc(-c3nc(Nc4ccncc4)c(NS(=O)(=O)CC)c(Nc4ccncc4)n3)c3ccccc32)c(F)c1
• InChI: InChI=1S/C32H29F2N9O3S/c1-3-46-22-17-25(33)24(26(34)18-22)19-43-27-8-6-5-7-23(27)28(41-43)30-39-31(37-20-9-13-35-14-10-20)29(42-47(44,45)4-2)32(40-30)38-21-11-15-36-16-12-21/h5-18,42H,3-4,19H2,1-2H3,(H2,35,36,37,38,39,40)
• InChIKey: CJXDNYPKTIDYBY-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 148.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	657.71
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of N-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4,6-bis(pyridin-4-ylamino)pyrimidin-5-yl]ethanesulfonamide (CID 86275504) is N-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4,6-bis(pyridin-4-ylamino)pyrimidin-5-yl]ethanesulfonamide.

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

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

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

The InChIKey is CJXDNYPKTIDYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F2N9O3S/c1-3-46-22-17-25(33)24(26(34)18-22)19-43-27-8-6-5-7-23(27)28(41-43)30-39-31(37-20-9-13-35-14-10-20)29(42-47(44,45)4-2)32(40-30)38-21-11-15-36-16-12-21/h5-18,42H,3-4,19H2,1-2H3,(H2,35,36,37,38,39,40).

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

N-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4,6-bis(pyridin-4-ylamino)pyrimidin-5-yl]ethanesulfonamide has a molecular weight of 657.71 g/mol, XLogP of 6.26, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4,6-bis(pyridin-4-ylamino)pyrimidin-5-yl]ethanesulfonamide is sourced from PubChem (CID 86275504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).