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

C22H21F2N7O2 — CID 86580753

IUPAC2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-methoxy-N-pyrimidin-4-ylpyrimidin-4-amine
SMILESCCOc1cc(F)c(Cn2cc(C)c(-c3ncc(OC)c(Nc4ccncn4)n3)n2)c(F)c1
InChIInChI=1S/C22H21F2N7O2/c1-4-33-14-7-16(23)15(17(24)8-14)11-31-10-13(2)20(30-31)22-26-9-18(32-3)21(29-22)28-19-5-6-25-12-27-19/h5-10,12H,4,11H2,1-3H3,(H,25,26,27,28,29)
InChIKeyHYDXNARVPWUUOI-UHFFFAOYSA-N
MW453.45 g/mol
LogP3.92
Rot. Bonds8

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

2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-methoxy-N-pyrimidin-4-ylpyrimidin-4-amine (PubChem CID 86580753) has the molecular formula C22H21F2N7O2 and a molecular weight of 453.45 g/mol. Its IUPAC name is 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-methoxy-N-pyrimidin-4-ylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-methoxy-N-pyrimidin-4-ylpyrimidin-4-amine
PubChem CID86580753
Molecular FormulaC22H21F2N7O2
Molecular Weight453.45 g/mol
Exact Mass453.17
IUPAC Name2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-methoxy-N-pyrimidin-4-ylpyrimidin-4-amine
SMILESCCOc1cc(F)c(Cn2cc(C)c(-c3ncc(OC)c(Nc4ccncn4)n3)n2)c(F)c1
InChIInChI=1S/C22H21F2N7O2/c1-4-33-14-7-16(23)15(17(24)8-14)11-31-10-13(2)20(30-31)22-26-9-18(32-3)21(29-22)28-19-5-6-25-12-27-19/h5-10,12H,4,11H2,1-3H3,(H,25,26,27,28,29)
InChIKeyHYDXNARVPWUUOI-UHFFFAOYSA-N
XLogP3.92
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-methoxy-N-pyrimidin-4-ylpyrimidin-4-amine?
The IUPAC name of 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-methoxy-N-pyrimidin-4-ylpyrimidin-4-amine (CID 86580753) is 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-methoxy-N-pyrimidin-4-ylpyrimidin-4-amine.
What is the SMILES notation for 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-methoxy-N-pyrimidin-4-ylpyrimidin-4-amine?
The canonical SMILES for 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-methoxy-N-pyrimidin-4-ylpyrimidin-4-amine is CCOc1cc(F)c(Cn2cc(C)c(-c3ncc(OC)c(Nc4ccncn4)n3)n2)c(F)c1.
What is the InChIKey of 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-methoxy-N-pyrimidin-4-ylpyrimidin-4-amine?
The InChIKey is HYDXNARVPWUUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N7O2/c1-4-33-14-7-16(23)15(17(24)8-14)11-31-10-13(2)20(30-31)22-26-9-18(32-3)21(29-22)28-19-5-6-25-12-27-19/h5-10,12H,4,11H2,1-3H3,(H,25,26,27,28,29).
What are the key properties of 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-methoxy-N-pyrimidin-4-ylpyrimidin-4-amine?
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-methoxy-N-pyrimidin-4-ylpyrimidin-4-amine has a molecular weight of 453.45 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-methoxy-N-pyrimidin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 86580753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).