5-[2-(benzylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-methyl-1-morpholin-4-ylpyrazol-3-one

C25H25FN6O2 — CID 23449918

IUPAC5-[2-(benzylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-methyl-1-morpholin-4-ylpyrazol-3-one
SMILESCn1c(=O)c(-c2ccc(F)cc2)c(-c2ccnc(NCc3ccccc3)n2)n1N1CCOCC1
InChIInChI=1S/C25H25FN6O2/c1-30-24(33)22(19-7-9-20(26)10-8-19)23(32(30)31-13-15-34-16-14-31)21-11-12-27-25(29-21)28-17-18-5-3-2-4-6-18/h2-12H,13-17H2,1H3,(H,27,28,29)
InChIKeyOOFHLHMNDSBWAW-UHFFFAOYSA-N
MW460.51 g/mol
LogP3.03
Rot. Bonds6

About 5-[2-(benzylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-methyl-1-morpholin-4-ylpyrazol-3-one

5-[2-(benzylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-methyl-1-morpholin-4-ylpyrazol-3-one (PubChem CID 23449918) has the molecular formula C25H25FN6O2 and a molecular weight of 460.51 g/mol. Its IUPAC name is 5-[2-(benzylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-methyl-1-morpholin-4-ylpyrazol-3-one.

Molecular Properties

Compound Name5-[2-(benzylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-methyl-1-morpholin-4-ylpyrazol-3-one
PubChem CID23449918
Molecular FormulaC25H25FN6O2
Molecular Weight460.51 g/mol
Exact Mass460.20
IUPAC Name5-[2-(benzylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-methyl-1-morpholin-4-ylpyrazol-3-one
SMILESCn1c(=O)c(-c2ccc(F)cc2)c(-c2ccnc(NCc3ccccc3)n2)n1N1CCOCC1
InChIInChI=1S/C25H25FN6O2/c1-30-24(33)22(19-7-9-20(26)10-8-19)23(32(30)31-13-15-34-16-14-31)21-11-12-27-25(29-21)28-17-18-5-3-2-4-6-18/h2-12H,13-17H2,1H3,(H,27,28,29)
InChIKeyOOFHLHMNDSBWAW-UHFFFAOYSA-N
XLogP3.03
TPSA77.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

5-[2-(2-amino-N-methylanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-methyl-1-morpholin-4-ylpyrazol-3-one
CID 10288755
5-[2-(4-amino-N-methylanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-methyl-1-morpholin-4-ylpyrazol-3-one
CID 10174111
4-(4-fluorophenyl)-1,2-dimethyl-5-[2-(1-phenylethylamino)pyrimidin-4-yl]pyrazol-3-one
CID 10309728
7-[2-(2-cyclopropylhydrazinyl)pyrimidin-4-yl]-6-(4-fluorophenyl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one
CID 91397257
N-benzyl-2-[4-(4-fluorophenyl)-5-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide
CID 54263446
[2-[4-(4-fluorophenyl)-5-[2-(pyridin-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-morpholin-4-ylmethanone
CID 22255430
4-(4-benzylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]pyrimidin-2-amine
CID 112891536
4-[3-cyclohexyl-5-(4-fluorophenyl)imidazol-4-yl]-N-(2-morpholin-4-ylethyl)pyrimidin-2-amine
CID 162424586
4-(4-fluorophenyl)-5-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(2-methoxyethyl)-2-methylpyrazol-3-one
CID 10173435
7-(2-anilinopyrimidin-4-yl)-6-(4-fluorophenyl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one;6-(4-fluorophenyl)-7-(2-methylsulfonylpyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one
CID 159323811
4-(4-fluorophenyl)-1-methyl-2-(1-methylpiperidin-4-yl)-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]pyrazol-3-one;(1S)-1-phenylethanamine
CID 91422675
N-benzyl-4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanylimidazol-4-yl]pyridin-2-amine
CID 11732208

Frequently Asked Questions

What is the IUPAC name of 5-[2-(benzylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-methyl-1-morpholin-4-ylpyrazol-3-one?
The IUPAC name of 5-[2-(benzylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-methyl-1-morpholin-4-ylpyrazol-3-one (CID 23449918) is 5-[2-(benzylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-methyl-1-morpholin-4-ylpyrazol-3-one.
What is the SMILES notation for 5-[2-(benzylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-methyl-1-morpholin-4-ylpyrazol-3-one?
The canonical SMILES for 5-[2-(benzylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-methyl-1-morpholin-4-ylpyrazol-3-one is Cn1c(=O)c(-c2ccc(F)cc2)c(-c2ccnc(NCc3ccccc3)n2)n1N1CCOCC1.
What is the InChIKey of 5-[2-(benzylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-methyl-1-morpholin-4-ylpyrazol-3-one?
The InChIKey is OOFHLHMNDSBWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O2/c1-30-24(33)22(19-7-9-20(26)10-8-19)23(32(30)31-13-15-34-16-14-31)21-11-12-27-25(29-21)28-17-18-5-3-2-4-6-18/h2-12H,13-17H2,1H3,(H,27,28,29).
What are the key properties of 5-[2-(benzylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-methyl-1-morpholin-4-ylpyrazol-3-one?
5-[2-(benzylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-methyl-1-morpholin-4-ylpyrazol-3-one has a molecular weight of 460.51 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(benzylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-methyl-1-morpholin-4-ylpyrazol-3-one is sourced from PubChem (CID 23449918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).