1'-[2-(benzylamino)pyrimidin-4-yl]-2'-(4-fluorophenyl)spiro[1,3-dioxane-2,6'-5,7-dihydropyrazolo[1,2-a]pyrazole]-3'-one

C26H24FN5O3 — CID 10299076

IUPAC1'-[2-(benzylamino)pyrimidin-4-yl]-2'-(4-fluorophenyl)spiro[1,3-dioxane-2,6'-5,7-dihydropyrazolo[1,2-a]pyrazole]-3'-one
SMILESO=c1c(-c2ccc(F)cc2)c(-c2ccnc(NCc3ccccc3)n2)n2n1CC1(C2)OCCCO1
InChIInChI=1S/C26H24FN5O3/c27-20-9-7-19(8-10-20)22-23(31-16-26(17-32(31)24(22)33)34-13-4-14-35-26)21-11-12-28-25(30-21)29-15-18-5-2-1-3-6-18/h1-3,5-12H,4,13-17H2,(H,28,29,30)
InChIKeyNMXDOHFVZVFKNE-UHFFFAOYSA-N
MW473.51 g/mol
LogP3.67
Rot. Bonds5

About 1'-[2-(benzylamino)pyrimidin-4-yl]-2'-(4-fluorophenyl)spiro[1,3-dioxane-2,6'-5,7-dihydropyrazolo[1,2-a]pyrazole]-3'-one

1'-[2-(benzylamino)pyrimidin-4-yl]-2'-(4-fluorophenyl)spiro[1,3-dioxane-2,6'-5,7-dihydropyrazolo[1,2-a]pyrazole]-3'-one (PubChem CID 10299076) has the molecular formula C26H24FN5O3 and a molecular weight of 473.51 g/mol. Its IUPAC name is 1'-[2-(benzylamino)pyrimidin-4-yl]-2'-(4-fluorophenyl)spiro[1,3-dioxane-2,6'-5,7-dihydropyrazolo[1,2-a]pyrazole]-3'-one.

Molecular Properties

Compound Name1'-[2-(benzylamino)pyrimidin-4-yl]-2'-(4-fluorophenyl)spiro[1,3-dioxane-2,6'-5,7-dihydropyrazolo[1,2-a]pyrazole]-3'-one
PubChem CID10299076
Molecular FormulaC26H24FN5O3
Molecular Weight473.51 g/mol
Exact Mass473.19
IUPAC Name1'-[2-(benzylamino)pyrimidin-4-yl]-2'-(4-fluorophenyl)spiro[1,3-dioxane-2,6'-5,7-dihydropyrazolo[1,2-a]pyrazole]-3'-one
SMILESO=c1c(-c2ccc(F)cc2)c(-c2ccnc(NCc3ccccc3)n2)n2n1CC1(C2)OCCCO1
InChIInChI=1S/C26H24FN5O3/c27-20-9-7-19(8-10-20)22-23(31-16-26(17-32(31)24(22)33)34-13-4-14-35-26)21-11-12-28-25(30-21)29-15-18-5-2-1-3-6-18/h1-3,5-12H,4,13-17H2,(H,28,29,30)
InChIKeyNMXDOHFVZVFKNE-UHFFFAOYSA-N
XLogP3.67
TPSA83.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.51
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1'-[2-(benzylamino)pyrimidin-4-yl]-2'-(4-fluorophenyl)spiro[1,3-dioxane-2,6'-5,7-dihydropyrazolo[1,2-a]pyrazole]-3'-one with MolForge

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Related Compounds

4-(4-Fluorophenyl)-1-methyl-5-(2-{[(1S)-1-phenylethyl]amino}pyrimidin-4-YL)-2-piperidin-4-YL-1,2-dihydro-3H-pyrazol-3-one
CID 5326958
6-(4-fluorophenyl)-7-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one
CID 10112533
2-(4-Fluoro-phenyl)-3-(2-phenylamino-pyrimidin-4-yl)-6,7-dihydro-5H-pyrazolo[1,2-a]pyrazol-1-one
CID 9821593
7-[2-(cyclopropylamino)pyrimidin-4-yl]-6-(4-fluorophenyl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one
CID 9903069
7-[2-(tert-butylamino)pyrimidin-4-yl]-6-(4-fluorophenyl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one
CID 9925446
7-[2-(2,6-difluoroanilino)pyrimidin-4-yl]-6-(4-fluorophenyl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one
CID 9979695
6-(4-fluorophenyl)-7-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one
CID 10135730
2'-(4-Fluorophenyl)-1'-[2-[(3-fluorophenyl)methylamino]pyrimidin-4-yl]spiro[1,3-dioxolane-2,6'-5,7-dihydropyrazolo[1,2-a]pyrazole]-3'-one
CID 10140473
6-(4-fluorophenyl)-7-[2-(prop-2-enylamino)pyrimidin-4-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one
CID 10154936
6-(4-fluorophenyl)-7-[2-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one
CID 10158779
1'-[2-(Benzylamino)pyrimidin-4-yl]-2'-(4-fluorophenyl)spiro[1,3-dioxolane-2,6'-5,7-dihydropyrazolo[1,2-a]pyrazole]-3'-one
CID 10161617
2'-(4-fluorophenyl)-1'-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]spiro[1,3-dioxolane-2,6'-5,7-dihydropyrazolo[1,2-a]pyrazole]-3'-one
CID 10162421

Frequently Asked Questions

What is the IUPAC name of 1'-[2-(benzylamino)pyrimidin-4-yl]-2'-(4-fluorophenyl)spiro[1,3-dioxane-2,6'-5,7-dihydropyrazolo[1,2-a]pyrazole]-3'-one?
The IUPAC name of 1'-[2-(benzylamino)pyrimidin-4-yl]-2'-(4-fluorophenyl)spiro[1,3-dioxane-2,6'-5,7-dihydropyrazolo[1,2-a]pyrazole]-3'-one (CID 10299076) is 1'-[2-(benzylamino)pyrimidin-4-yl]-2'-(4-fluorophenyl)spiro[1,3-dioxane-2,6'-5,7-dihydropyrazolo[1,2-a]pyrazole]-3'-one.
What is the SMILES notation for 1'-[2-(benzylamino)pyrimidin-4-yl]-2'-(4-fluorophenyl)spiro[1,3-dioxane-2,6'-5,7-dihydropyrazolo[1,2-a]pyrazole]-3'-one?
The canonical SMILES for 1'-[2-(benzylamino)pyrimidin-4-yl]-2'-(4-fluorophenyl)spiro[1,3-dioxane-2,6'-5,7-dihydropyrazolo[1,2-a]pyrazole]-3'-one is O=c1c(-c2ccc(F)cc2)c(-c2ccnc(NCc3ccccc3)n2)n2n1CC1(C2)OCCCO1.
What is the InChIKey of 1'-[2-(benzylamino)pyrimidin-4-yl]-2'-(4-fluorophenyl)spiro[1,3-dioxane-2,6'-5,7-dihydropyrazolo[1,2-a]pyrazole]-3'-one?
The InChIKey is NMXDOHFVZVFKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN5O3/c27-20-9-7-19(8-10-20)22-23(31-16-26(17-32(31)24(22)33)34-13-4-14-35-26)21-11-12-28-25(30-21)29-15-18-5-2-1-3-6-18/h1-3,5-12H,4,13-17H2,(H,28,29,30).
What are the key properties of 1'-[2-(benzylamino)pyrimidin-4-yl]-2'-(4-fluorophenyl)spiro[1,3-dioxane-2,6'-5,7-dihydropyrazolo[1,2-a]pyrazole]-3'-one?
1'-[2-(benzylamino)pyrimidin-4-yl]-2'-(4-fluorophenyl)spiro[1,3-dioxane-2,6'-5,7-dihydropyrazolo[1,2-a]pyrazole]-3'-one has a molecular weight of 473.51 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[2-(benzylamino)pyrimidin-4-yl]-2'-(4-fluorophenyl)spiro[1,3-dioxane-2,6'-5,7-dihydropyrazolo[1,2-a]pyrazole]-3'-one is sourced from PubChem (CID 10299076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).