[2-[6-(dimethylamino)-2-methylpyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone

C22H25FN8O — CID 70981024

IUPAC[2-[6-(dimethylamino)-2-methylpyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone
SMILESCc1nc(N(C)C)cc(N2CC3CN(C(=O)c4ccc(F)cc4-n4nccn4)CC3C2)n1
InChIInChI=1S/C22H25FN8O/c1-14-26-20(28(2)3)9-21(27-14)29-10-15-12-30(13-16(15)11-29)22(32)18-5-4-17(23)8-19(18)31-24-6-7-25-31/h4-9,15-16H,10-13H2,1-3H3
InChIKeyPOOUPVRKNHOAHY-UHFFFAOYSA-N
MW436.50 g/mol
LogP1.78
Rot. Bonds4

About [2-[6-(dimethylamino)-2-methylpyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone

[2-[6-(dimethylamino)-2-methylpyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone (PubChem CID 70981024) has the molecular formula C22H25FN8O and a molecular weight of 436.50 g/mol. Its IUPAC name is [2-[6-(dimethylamino)-2-methylpyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[2-[6-(dimethylamino)-2-methylpyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone
PubChem CID70981024
Molecular FormulaC22H25FN8O
Molecular Weight436.50 g/mol
Exact Mass436.21
IUPAC Name[2-[6-(dimethylamino)-2-methylpyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone
SMILESCc1nc(N(C)C)cc(N2CC3CN(C(=O)c4ccc(F)cc4-n4nccn4)CC3C2)n1
InChIInChI=1S/C22H25FN8O/c1-14-26-20(28(2)3)9-21(27-14)29-10-15-12-30(13-16(15)11-29)22(32)18-5-4-17(23)8-19(18)31-24-6-7-25-31/h4-9,15-16H,10-13H2,1-3H3
InChIKeyPOOUPVRKNHOAHY-UHFFFAOYSA-N
XLogP1.78
TPSA83.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [2-[6-(dimethylamino)-2-methylpyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone with MolForge

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Related Compounds

[2-[6-(dimethylamino)-2-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 52917889
[2-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 67116412
[4-fluoro-2-(triazol-2-yl)phenyl]-[2-[4-(2-hydroxypropan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 174172588
[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 52917537
[2-(2-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 67116596
[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-hydroxy-2-(triazol-2-yl)phenyl]methanone
CID 70981223
[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 67116208
6-fluoro-2-[5-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3H-quinazolin-4-one
CID 141456166
[4-fluoro-2-(triazol-2-yl)phenyl]-[8-(6-methylpyrazin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone
CID 75954312
1-[4-fluoro-2-(triazol-2-yl)phenyl]ethanone
CID 90400618
(3R,6R)-1-[4-fluoro-2-(triazol-2-yl)benzoyl]-6-methylpiperidine-3-carboxylic acid
CID 86729685
(2,4-dichlorophenyl)-[4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]methanone
CID 122340188

Frequently Asked Questions

What is the IUPAC name of [2-[6-(dimethylamino)-2-methylpyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [2-[6-(dimethylamino)-2-methylpyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone (CID 70981024) is [2-[6-(dimethylamino)-2-methylpyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [2-[6-(dimethylamino)-2-methylpyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [2-[6-(dimethylamino)-2-methylpyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone is Cc1nc(N(C)C)cc(N2CC3CN(C(=O)c4ccc(F)cc4-n4nccn4)CC3C2)n1.
What is the InChIKey of [2-[6-(dimethylamino)-2-methylpyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is POOUPVRKNHOAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN8O/c1-14-26-20(28(2)3)9-21(27-14)29-10-15-12-30(13-16(15)11-29)22(32)18-5-4-17(23)8-19(18)31-24-6-7-25-31/h4-9,15-16H,10-13H2,1-3H3.
What are the key properties of [2-[6-(dimethylamino)-2-methylpyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone?
[2-[6-(dimethylamino)-2-methylpyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 436.50 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[6-(dimethylamino)-2-methylpyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 70981024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).