2-[5-ethoxy-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine

C22H21FN6O2 — CID 71611182

IUPAC2-[5-ethoxy-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
SMILESCCOc1cc(-c2ncc(OC)c(Nc3ccncc3)n2)nn1Cc1ccccc1F
InChIInChI=1S/C22H21FN6O2/c1-3-31-20-12-18(28-29(20)14-15-6-4-5-7-17(15)23)21-25-13-19(30-2)22(27-21)26-16-8-10-24-11-9-16/h4-13H,3,14H2,1-2H3,(H,24,25,26,27)
InChIKeyQFFVMDMPWJLQJJ-UHFFFAOYSA-N
MW420.45 g/mol
LogP4.07
Rot. Bonds8

About 2-[5-ethoxy-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine

2-[5-ethoxy-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine (PubChem CID 71611182) has the molecular formula C22H21FN6O2 and a molecular weight of 420.45 g/mol. Its IUPAC name is 2-[5-ethoxy-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[5-ethoxy-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
PubChem CID71611182
Molecular FormulaC22H21FN6O2
Molecular Weight420.45 g/mol
Exact Mass420.17
IUPAC Name2-[5-ethoxy-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
SMILESCCOc1cc(-c2ncc(OC)c(Nc3ccncc3)n2)nn1Cc1ccccc1F
InChIInChI=1S/C22H21FN6O2/c1-3-31-20-12-18(28-29(20)14-15-6-4-5-7-17(15)23)21-25-13-19(30-2)22(27-21)26-16-8-10-24-11-9-16/h4-13H,3,14H2,1-2H3,(H,24,25,26,27)
InChIKeyQFFVMDMPWJLQJJ-UHFFFAOYSA-N
XLogP4.07
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[5-ethoxy-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine?
The IUPAC name of 2-[5-ethoxy-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine (CID 71611182) is 2-[5-ethoxy-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine.
What is the SMILES notation for 2-[5-ethoxy-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine?
The canonical SMILES for 2-[5-ethoxy-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine is CCOc1cc(-c2ncc(OC)c(Nc3ccncc3)n2)nn1Cc1ccccc1F.
What is the InChIKey of 2-[5-ethoxy-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine?
The InChIKey is QFFVMDMPWJLQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O2/c1-3-31-20-12-18(28-29(20)14-15-6-4-5-7-17(15)23)21-25-13-19(30-2)22(27-21)26-16-8-10-24-11-9-16/h4-13H,3,14H2,1-2H3,(H,24,25,26,27).
What are the key properties of 2-[5-ethoxy-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine?
2-[5-ethoxy-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine has a molecular weight of 420.45 g/mol, XLogP of 4.07, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-ethoxy-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 71611182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).