(2-phenylphenyl)-[2-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone

C26H24N6O — CID 52917319

IUPAC(2-phenylphenyl)-[2-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
SMILESO=C(c1ccccc1-c1ccccc1)N1CC2CN(c3nccc(-c4cn[nH]c4)n3)CC2C1
InChIInChI=1S/C26H24N6O/c33-25(23-9-5-4-8-22(23)18-6-2-1-3-7-18)31-14-20-16-32(17-21(20)15-31)26-27-11-10-24(30-26)19-12-28-29-13-19/h1-13,20-21H,14-17H2,(H,28,29)
InChIKeyDHUXGFAIUQGLHZ-UHFFFAOYSA-N
MW436.52 g/mol
LogP3.74
Rot. Bonds4

About (2-phenylphenyl)-[2-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone

(2-phenylphenyl)-[2-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone (PubChem CID 52917319) has the molecular formula C26H24N6O and a molecular weight of 436.52 g/mol. Its IUPAC name is (2-phenylphenyl)-[2-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone.

Molecular Properties

Compound Name(2-phenylphenyl)-[2-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
PubChem CID52917319
Molecular FormulaC26H24N6O
Molecular Weight436.52 g/mol
Exact Mass436.20
IUPAC Name(2-phenylphenyl)-[2-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
SMILESO=C(c1ccccc1-c1ccccc1)N1CC2CN(c3nccc(-c4cn[nH]c4)n3)CC2C1
InChIInChI=1S/C26H24N6O/c33-25(23-9-5-4-8-22(23)18-6-2-1-3-7-18)31-14-20-16-32(17-21(20)15-31)26-27-11-10-24(30-26)19-12-28-29-13-19/h1-13,20-21H,14-17H2,(H,28,29)
InChIKeyDHUXGFAIUQGLHZ-UHFFFAOYSA-N
XLogP3.74
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2-phenylphenyl)-[2-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone with MolForge

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Related Compounds

2-(7-phenyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1H-isoindole-1,3(2H)-dione
CID 753354
4-((4-(1H-pyrazol-5-yl)pyrimidin-2-ylamino)methyl)-N-(2-aminophenyl)benzamide
CID 25195084
5-[[6-(1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one
CID 136042199
[(3aS,6aR)-2-(4-phenylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-phenylphenyl)methanone
CID 122180325
[(3aS,6aR)-2-(4-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-phenylphenyl)methanone
CID 122180327
[(3aR,6aS)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 122180336
[(3aS,6aR)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone
CID 122180340
[(3aR,6aS)-2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-methyl-6-(triazol-2-yl)phenyl]methanone
CID 122180343
5-[2-amino-3-(1H-1,2,4-triazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[(1S)-1-cyclopropylethyl]-7-methyl-3H-isoindol-1-one
CID 162644746
5-[2-amino-3-(1H-pyrazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[(1S)-1-cyclopropylethyl]-7-methyl-3H-isoindol-1-one
CID 162649098
2-[4-[[4-(1-methylpyrazol-4-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(4-propan-2-ylphenyl)acetamide
CID 166630342
2-(4-Phenylpyrimidin-2-yl)-5-{[2-(1H-pyrazol-1-yl)phenyl]carbonyl}octahydro-pyrrolo[3,4-c]pyrrole
CID 52916928

Frequently Asked Questions

What is the IUPAC name of (2-phenylphenyl)-[2-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
The IUPAC name of (2-phenylphenyl)-[2-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone (CID 52917319) is (2-phenylphenyl)-[2-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone.
What is the SMILES notation for (2-phenylphenyl)-[2-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
The canonical SMILES for (2-phenylphenyl)-[2-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone is O=C(c1ccccc1-c1ccccc1)N1CC2CN(c3nccc(-c4cn[nH]c4)n3)CC2C1.
What is the InChIKey of (2-phenylphenyl)-[2-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
The InChIKey is DHUXGFAIUQGLHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O/c33-25(23-9-5-4-8-22(23)18-6-2-1-3-7-18)31-14-20-16-32(17-21(20)15-31)26-27-11-10-24(30-26)19-12-28-29-13-19/h1-13,20-21H,14-17H2,(H,28,29).
What are the key properties of (2-phenylphenyl)-[2-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
(2-phenylphenyl)-[2-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone has a molecular weight of 436.52 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenylphenyl)-[2-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone is sourced from PubChem (CID 52917319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).