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

C27H30F2N8O3S — CID 86567940

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

N-[4-amino-2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-6-(pyridin-4-ylamino)pyrimidin-5-yl]ethanesulfonamide (PubChem CID 86567940) has the molecular formula C27H30F2N8O3S and a molecular weight of 584.65 g/mol. Its IUPAC name is N-[4-amino-2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-6-(pyridin-4-ylamino)pyrimidin-5-yl]ethanesulfonamide.

Molecular Properties

• Compound Name: N-[4-amino-2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-6-(pyridin-4-ylamino)pyrimidin-5-yl]ethanesulfonamide
• PubChem CID: 86567940
• Molecular Formula: C27H30F2N8O3S
• Molecular Weight: 584.65 g/mol
• Exact Mass: 584.21
• IUPAC Name: N-[4-amino-2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-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)c(C)c2C2CC2)c(F)c1
• InChI: InChI=1S/C27H30F2N8O3S/c1-4-40-18-12-20(28)19(21(29)13-18)14-37-24(16-6-7-16)15(3)22(35-37)26-33-25(30)23(36-41(38,39)5-2)27(34-26)32-17-8-10-31-11-9-17/h8-13,16,36H,4-7,14H2,1-3H3,(H3,30,31,32,33,34)
• InChIKey: LQTNJFRITCEMCD-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 149.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.65
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[4-amino-2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-6-(pyridin-4-ylamino)pyrimidin-5-yl]ethanesulfonamide (CID 86567940) is N-[4-amino-2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-6-(pyridin-4-ylamino)pyrimidin-5-yl]ethanesulfonamide.

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

The canonical SMILES for N-[4-amino-2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-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)c(C)c2C2CC2)c(F)c1.

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

The InChIKey is LQTNJFRITCEMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N8O3S/c1-4-40-18-12-20(28)19(21(29)13-18)14-37-24(16-6-7-16)15(3)22(35-37)26-33-25(30)23(36-41(38,39)5-2)27(34-26)32-17-8-10-31-11-9-17/h8-13,16,36H,4-7,14H2,1-3H3,(H3,30,31,32,33,34).

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

N-[4-amino-2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-6-(pyridin-4-ylamino)pyrimidin-5-yl]ethanesulfonamide has a molecular weight of 584.65 g/mol, XLogP of 4.73, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-amino-2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-6-(pyridin-4-ylamino)pyrimidin-5-yl]ethanesulfonamide is sourced from PubChem (CID 86567940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).