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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Related Compounds

4-Aminopyrazole quinazoline, 6
CID 11249657
4-Aminopyrazole quinazoline, 4
CID 25138094
4-Aminopyrazole quinazoline, 7
CID 25138095
4-Aminopyrazole quinazoline, 8
CID 25138096
2-(3,5-difluoro-4-((3-(5-methoxy-4-((3-methoxypyridin-4-yl)amino)pyrimidin-2-yl)-1H-indazol-1-yl)methyl)phenoxy)ethan-1-ol
CID 118958833
US9765058, Example 2-2-10
CID 86580572
2-[[3-(6-methoxy-3-pyridinyl)-6-oxo-5-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimido[5,4-c]pyridazin-8-yl]amino]-N,N-dimethylacetamide
CID 57394623
N-[3-[4-[3-(ethoxymethyl)-5-(4-fluorophenyl)triazol-4-yl]pyrimidin-2-yl]oxyphenyl]acetamide
CID 9803699
(5S,9S)-13-ethyl-5-(3-fluoro-4-methoxyphenyl)-9-hydroxy-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),11,14,16-tetraen-3-one
CID 121428526
2-[2-[[3-(2-Amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]-1-morpholin-4-ylethanone
CID 166101670
4-[2-[2-[[3-(2-Amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]piperazin-2-one
CID 166101687
[(2R)-4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]morpholin-2-yl]methanol
CID 166101759

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).