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

C22H25FN8O2 — CID 52917890

IUPAC[2-[2-(dimethylamino)-6-methoxypyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone
SMILESCOc1cc(N2CC3CN(C(=O)c4ccc(F)cc4-n4nccn4)CC3C2)nc(N(C)C)n1
InChIInChI=1S/C22H25FN8O2/c1-28(2)22-26-19(9-20(27-22)33-3)29-10-14-12-30(13-15(14)11-29)21(32)17-5-4-16(23)8-18(17)31-24-6-7-25-31/h4-9,14-15H,10-13H2,1-3H3
InChIKeyVBWSYPVWXJCAFJ-UHFFFAOYSA-N
MW452.49 g/mol
LogP1.48
Rot. Bonds5

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

[2-[2-(dimethylamino)-6-methoxypyrimidin-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 52917890) has the molecular formula C22H25FN8O2 and a molecular weight of 452.49 g/mol. Its IUPAC name is [2-[2-(dimethylamino)-6-methoxypyrimidin-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-[2-(dimethylamino)-6-methoxypyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone
PubChem CID52917890
Molecular FormulaC22H25FN8O2
Molecular Weight452.49 g/mol
Exact Mass452.21
IUPAC Name[2-[2-(dimethylamino)-6-methoxypyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone
SMILESCOc1cc(N2CC3CN(C(=O)c4ccc(F)cc4-n4nccn4)CC3C2)nc(N(C)C)n1
InChIInChI=1S/C22H25FN8O2/c1-28(2)22-26-19(9-20(27-22)33-3)29-10-14-12-30(13-15(14)11-29)21(32)17-5-4-16(23)8-18(17)31-24-6-7-25-31/h4-9,14-15H,10-13H2,1-3H3
InChIKeyVBWSYPVWXJCAFJ-UHFFFAOYSA-N
XLogP1.48
TPSA92.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(dimethylamino)-6-methoxypyrimidin-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-[2-(dimethylamino)-6-methoxypyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone (CID 52917890) is [2-[2-(dimethylamino)-6-methoxypyrimidin-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-[2-(dimethylamino)-6-methoxypyrimidin-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-[2-(dimethylamino)-6-methoxypyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone is COc1cc(N2CC3CN(C(=O)c4ccc(F)cc4-n4nccn4)CC3C2)nc(N(C)C)n1.
What is the InChIKey of [2-[2-(dimethylamino)-6-methoxypyrimidin-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 VBWSYPVWXJCAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN8O2/c1-28(2)22-26-19(9-20(27-22)33-3)29-10-14-12-30(13-15(14)11-29)21(32)17-5-4-16(23)8-18(17)31-24-6-7-25-31/h4-9,14-15H,10-13H2,1-3H3.
What are the key properties of [2-[2-(dimethylamino)-6-methoxypyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone?
[2-[2-(dimethylamino)-6-methoxypyrimidin-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 452.49 g/mol, XLogP of 1.48, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(dimethylamino)-6-methoxypyrimidin-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 52917890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).