2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-methylsulfonyl-N-pyridin-4-ylpyrimidin-4-amine

C26H26F2N6O3S — CID 71612024

IUPAC2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-methylsulfonyl-N-pyridin-4-ylpyrimidin-4-amine
SMILESCCOc1cc(F)c(Cn2nc(-c3ncc(S(C)(=O)=O)c(Nc4ccncc4)n3)c(C)c2C2CC2)c(F)c1
InChIInChI=1S/C26H26F2N6O3S/c1-4-37-18-11-20(27)19(21(28)12-18)14-34-24(16-5-6-16)15(2)23(33-34)26-30-13-22(38(3,35)36)25(32-26)31-17-7-9-29-10-8-17/h7-13,16H,4-6,14H2,1-3H3,(H,29,30,31,32)
InChIKeyGSURBUAYCDWOJA-UHFFFAOYSA-N
MW540.60 g/mol
LogP4.79
Rot. Bonds9

About 2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-methylsulfonyl-N-pyridin-4-ylpyrimidin-4-amine

2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-methylsulfonyl-N-pyridin-4-ylpyrimidin-4-amine (PubChem CID 71612024) has the molecular formula C26H26F2N6O3S and a molecular weight of 540.60 g/mol. Its IUPAC name is 2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-methylsulfonyl-N-pyridin-4-ylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-methylsulfonyl-N-pyridin-4-ylpyrimidin-4-amine
PubChem CID71612024
Molecular FormulaC26H26F2N6O3S
Molecular Weight540.60 g/mol
Exact Mass540.18
IUPAC Name2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-methylsulfonyl-N-pyridin-4-ylpyrimidin-4-amine
SMILESCCOc1cc(F)c(Cn2nc(-c3ncc(S(C)(=O)=O)c(Nc4ccncc4)n3)c(C)c2C2CC2)c(F)c1
InChIInChI=1S/C26H26F2N6O3S/c1-4-37-18-11-20(27)19(21(28)12-18)14-34-24(16-5-6-16)15(2)23(33-34)26-30-13-22(38(3,35)36)25(32-26)31-17-7-9-29-10-8-17/h7-13,16H,4-6,14H2,1-3H3,(H,29,30,31,32)
InChIKeyGSURBUAYCDWOJA-UHFFFAOYSA-N
XLogP4.79
TPSA111.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.60
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-methylsulfonyl-N-pyridin-4-ylpyrimidin-4-amine?
The IUPAC name of 2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-methylsulfonyl-N-pyridin-4-ylpyrimidin-4-amine (CID 71612024) is 2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-methylsulfonyl-N-pyridin-4-ylpyrimidin-4-amine.
What is the SMILES notation for 2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-methylsulfonyl-N-pyridin-4-ylpyrimidin-4-amine?
The canonical SMILES for 2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-methylsulfonyl-N-pyridin-4-ylpyrimidin-4-amine is CCOc1cc(F)c(Cn2nc(-c3ncc(S(C)(=O)=O)c(Nc4ccncc4)n3)c(C)c2C2CC2)c(F)c1.
What is the InChIKey of 2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-methylsulfonyl-N-pyridin-4-ylpyrimidin-4-amine?
The InChIKey is GSURBUAYCDWOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N6O3S/c1-4-37-18-11-20(27)19(21(28)12-18)14-34-24(16-5-6-16)15(2)23(33-34)26-30-13-22(38(3,35)36)25(32-26)31-17-7-9-29-10-8-17/h7-13,16H,4-6,14H2,1-3H3,(H,29,30,31,32).
What are the key properties of 2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-methylsulfonyl-N-pyridin-4-ylpyrimidin-4-amine?
2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-methylsulfonyl-N-pyridin-4-ylpyrimidin-4-amine has a molecular weight of 540.60 g/mol, XLogP of 4.79, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-methylsulfonyl-N-pyridin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 71612024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).