2-[4-[[4-[3-fluoro-4-(2-hydroxyethoxy)phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone

C22H25FN6O4 — CID 69094346

IUPAC2-[4-[[4-[3-fluoro-4-(2-hydroxyethoxy)phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone
SMILESCc1cnc(Nc2cnn(CC(=O)N3CCOCC3)c2)nc1-c1ccc(OCCO)c(F)c1
InChIInChI=1S/C22H25FN6O4/c1-15-11-24-22(27-21(15)16-2-3-19(18(23)10-16)33-9-6-30)26-17-12-25-29(13-17)14-20(31)28-4-7-32-8-5-28/h2-3,10-13,30H,4-9,14H2,1H3,(H,24,26,27)
InChIKeyVJBLFARKFJRAPS-UHFFFAOYSA-N
MW456.48 g/mol
LogP1.76
Rot. Bonds8

About 2-[4-[[4-[3-fluoro-4-(2-hydroxyethoxy)phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone

2-[4-[[4-[3-fluoro-4-(2-hydroxyethoxy)phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone (PubChem CID 69094346) has the molecular formula C22H25FN6O4 and a molecular weight of 456.48 g/mol. Its IUPAC name is 2-[4-[[4-[3-fluoro-4-(2-hydroxyethoxy)phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[4-[[4-[3-fluoro-4-(2-hydroxyethoxy)phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone
PubChem CID69094346
Molecular FormulaC22H25FN6O4
Molecular Weight456.48 g/mol
Exact Mass456.19
IUPAC Name2-[4-[[4-[3-fluoro-4-(2-hydroxyethoxy)phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone
SMILESCc1cnc(Nc2cnn(CC(=O)N3CCOCC3)c2)nc1-c1ccc(OCCO)c(F)c1
InChIInChI=1S/C22H25FN6O4/c1-15-11-24-22(27-21(15)16-2-3-19(18(23)10-16)33-9-6-30)26-17-12-25-29(13-17)14-20(31)28-4-7-32-8-5-28/h2-3,10-13,30H,4-9,14H2,1H3,(H,24,26,27)
InChIKeyVJBLFARKFJRAPS-UHFFFAOYSA-N
XLogP1.76
TPSA114.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[3-fluoro-4-(2-hydroxyethoxy)phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[4-[[4-[3-fluoro-4-(2-hydroxyethoxy)phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone (CID 69094346) is 2-[4-[[4-[3-fluoro-4-(2-hydroxyethoxy)phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[4-[[4-[3-fluoro-4-(2-hydroxyethoxy)phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[4-[[4-[3-fluoro-4-(2-hydroxyethoxy)phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone is Cc1cnc(Nc2cnn(CC(=O)N3CCOCC3)c2)nc1-c1ccc(OCCO)c(F)c1.
What is the InChIKey of 2-[4-[[4-[3-fluoro-4-(2-hydroxyethoxy)phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone?
The InChIKey is VJBLFARKFJRAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O4/c1-15-11-24-22(27-21(15)16-2-3-19(18(23)10-16)33-9-6-30)26-17-12-25-29(13-17)14-20(31)28-4-7-32-8-5-28/h2-3,10-13,30H,4-9,14H2,1H3,(H,24,26,27).
What are the key properties of 2-[4-[[4-[3-fluoro-4-(2-hydroxyethoxy)phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone?
2-[4-[[4-[3-fluoro-4-(2-hydroxyethoxy)phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone has a molecular weight of 456.48 g/mol, XLogP of 1.76, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[3-fluoro-4-(2-hydroxyethoxy)phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 69094346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).