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

C26H27F3N8O3S — CID 121360285

IUPACN-[4-amino-2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-6-(pyridin-4-ylamino)pyrimidin-5-yl]-1-fluoromethanesulfonamide
SMILESCCOc1cc(F)c(Cn2nc(-c3nc(N)c(NS(=O)(=O)CF)c(Nc4ccncc4)n3)c(C)c2C2CC2)c(F)c1
InChIInChI=1S/C26H27F3N8O3S/c1-3-40-17-10-19(28)18(20(29)11-17)12-37-23(15-4-5-15)14(2)21(35-37)25-33-24(30)22(36-41(38,39)13-27)26(34-25)32-16-6-8-31-9-7-16/h6-11,15,36H,3-5,12-13H2,1-2H3,(H3,30,31,32,33,34)
InChIKeyJDGSVXUGUVVZQC-UHFFFAOYSA-N
MW588.62 g/mol
LogP4.64
Rot. Bonds11

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]-1-fluoromethanesulfonamide

N-[4-amino-2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-6-(pyridin-4-ylamino)pyrimidin-5-yl]-1-fluoromethanesulfonamide (PubChem CID 121360285) has the molecular formula C26H27F3N8O3S and a molecular weight of 588.62 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]-1-fluoromethanesulfonamide.

Molecular Properties

Compound NameN-[4-amino-2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-6-(pyridin-4-ylamino)pyrimidin-5-yl]-1-fluoromethanesulfonamide
PubChem CID121360285
Molecular FormulaC26H27F3N8O3S
Molecular Weight588.62 g/mol
Exact Mass588.19
IUPAC NameN-[4-amino-2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-6-(pyridin-4-ylamino)pyrimidin-5-yl]-1-fluoromethanesulfonamide
SMILESCCOc1cc(F)c(Cn2nc(-c3nc(N)c(NS(=O)(=O)CF)c(Nc4ccncc4)n3)c(C)c2C2CC2)c(F)c1
InChIInChI=1S/C26H27F3N8O3S/c1-3-40-17-10-19(28)18(20(29)11-17)12-37-23(15-4-5-15)14(2)21(35-37)25-33-24(30)22(36-41(38,39)13-27)26(34-25)32-16-6-8-31-9-7-16/h6-11,15,36H,3-5,12-13H2,1-2H3,(H3,30,31,32,33,34)
InChIKeyJDGSVXUGUVVZQC-UHFFFAOYSA-N
XLogP4.64
TPSA149.94 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.62
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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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]-1-fluoromethanesulfonamide?
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]-1-fluoromethanesulfonamide (CID 121360285) 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]-1-fluoromethanesulfonamide.
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]-1-fluoromethanesulfonamide?
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]-1-fluoromethanesulfonamide is CCOc1cc(F)c(Cn2nc(-c3nc(N)c(NS(=O)(=O)CF)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]-1-fluoromethanesulfonamide?
The InChIKey is JDGSVXUGUVVZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N8O3S/c1-3-40-17-10-19(28)18(20(29)11-17)12-37-23(15-4-5-15)14(2)21(35-37)25-33-24(30)22(36-41(38,39)13-27)26(34-25)32-16-6-8-31-9-7-16/h6-11,15,36H,3-5,12-13H2,1-2H3,(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]-1-fluoromethanesulfonamide?
N-[4-amino-2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-6-(pyridin-4-ylamino)pyrimidin-5-yl]-1-fluoromethanesulfonamide has a molecular weight of 588.62 g/mol, XLogP of 4.64, 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]-1-fluoromethanesulfonamide is sourced from PubChem (CID 121360285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).