(4,6-dimethylpyrimidin-5-yl)-[5-[2-[3-(3-fluorophenyl)azetidin-3-yl]ethyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone

C24H28FN5O — CID 68576363

IUPAC(4,6-dimethylpyrimidin-5-yl)-[5-[2-[3-(3-fluorophenyl)azetidin-3-yl]ethyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone
SMILESCc1ncnc(C)c1C(=O)N1CC2=CN(CCC3(c4cccc(F)c4)CNC3)CC2C1
InChIInChI=1S/C24H28FN5O/c1-16-22(17(2)28-15-27-16)23(31)30-11-18-9-29(10-19(18)12-30)7-6-24(13-26-14-24)20-4-3-5-21(25)8-20/h3-5,8-9,15,19,26H,6-7,10-14H2,1-2H3
InChIKeyGACKCZKXFOWZGU-UHFFFAOYSA-N
MW421.52 g/mol
LogP2.44
Rot. Bonds5

About (4,6-dimethylpyrimidin-5-yl)-[5-[2-[3-(3-fluorophenyl)azetidin-3-yl]ethyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone

(4,6-dimethylpyrimidin-5-yl)-[5-[2-[3-(3-fluorophenyl)azetidin-3-yl]ethyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone (PubChem CID 68576363) has the molecular formula C24H28FN5O and a molecular weight of 421.52 g/mol. Its IUPAC name is (4,6-dimethylpyrimidin-5-yl)-[5-[2-[3-(3-fluorophenyl)azetidin-3-yl]ethyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone.

Molecular Properties

Compound Name(4,6-dimethylpyrimidin-5-yl)-[5-[2-[3-(3-fluorophenyl)azetidin-3-yl]ethyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone
PubChem CID68576363
Molecular FormulaC24H28FN5O
Molecular Weight421.52 g/mol
Exact Mass421.23
IUPAC Name(4,6-dimethylpyrimidin-5-yl)-[5-[2-[3-(3-fluorophenyl)azetidin-3-yl]ethyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone
SMILESCc1ncnc(C)c1C(=O)N1CC2=CN(CCC3(c4cccc(F)c4)CNC3)CC2C1
InChIInChI=1S/C24H28FN5O/c1-16-22(17(2)28-15-27-16)23(31)30-11-18-9-29(10-19(18)12-30)7-6-24(13-26-14-24)20-4-3-5-21(25)8-20/h3-5,8-9,15,19,26H,6-7,10-14H2,1-2H3
InChIKeyGACKCZKXFOWZGU-UHFFFAOYSA-N
XLogP2.44
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4,6-dimethylpyrimidin-5-yl)-[5-[2-[1-(3-fluorophenyl)sulfonyl-3-phenylazetidin-3-yl]ethyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone
CID 68575841
[5-[3-amino-3-(3-fluorophenyl)propyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(4,6-dimethylpyrimidin-5-yl)methanone
CID 69476542
3-[4-[2-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-4-(3-fluorophenyl)piperidin-1-yl]-2,2-dimethylpropanal
CID 87607605
4-[4-[2-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-4-(3-fluorophenyl)piperidine-1-carbonyl]-N-methylbenzenesulfonamide
CID 68577478
(3,3-difluorocyclobutyl)-[3-[2-[2-[3,5-dimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbonyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]ethyl]-3-phenylpyrrolidin-1-yl]methanone
CID 68575878
4-[2-[3-(3-fluorophenyl)azetidin-3-yl]ethyl]-1-methylpyrazole
CID 103019200
5-[[3-(3-fluorophenyl)azetidin-3-yl]methyl]-1-propyl-1,2,4-triazole
CID 79459810
3-(3-fluorophenyl)-3-(methoxymethyl)azetidine
CID 103985393
5-[[3-(3-fluorophenyl)azetidin-3-yl]methyl]-1-propan-2-yl-1,2,4-triazole
CID 79460484
3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl-(3-fluorophenyl)carbamic acid
CID 69147469
1-[3-[2-[(3aS,6aR)-5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-3-phenylazetidin-1-yl]-2,2-dimethylpropan-1-one
CID 46225512
N-[(1S)-3-[5-(4,6-dimethylpyrimidine-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3,4-difluorobenzamide
CID 69146313

Frequently Asked Questions

What is the IUPAC name of (4,6-dimethylpyrimidin-5-yl)-[5-[2-[3-(3-fluorophenyl)azetidin-3-yl]ethyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone?
The IUPAC name of (4,6-dimethylpyrimidin-5-yl)-[5-[2-[3-(3-fluorophenyl)azetidin-3-yl]ethyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone (CID 68576363) is (4,6-dimethylpyrimidin-5-yl)-[5-[2-[3-(3-fluorophenyl)azetidin-3-yl]ethyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone.
What is the SMILES notation for (4,6-dimethylpyrimidin-5-yl)-[5-[2-[3-(3-fluorophenyl)azetidin-3-yl]ethyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone?
The canonical SMILES for (4,6-dimethylpyrimidin-5-yl)-[5-[2-[3-(3-fluorophenyl)azetidin-3-yl]ethyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone is Cc1ncnc(C)c1C(=O)N1CC2=CN(CCC3(c4cccc(F)c4)CNC3)CC2C1.
What is the InChIKey of (4,6-dimethylpyrimidin-5-yl)-[5-[2-[3-(3-fluorophenyl)azetidin-3-yl]ethyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone?
The InChIKey is GACKCZKXFOWZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O/c1-16-22(17(2)28-15-27-16)23(31)30-11-18-9-29(10-19(18)12-30)7-6-24(13-26-14-24)20-4-3-5-21(25)8-20/h3-5,8-9,15,19,26H,6-7,10-14H2,1-2H3.
What are the key properties of (4,6-dimethylpyrimidin-5-yl)-[5-[2-[3-(3-fluorophenyl)azetidin-3-yl]ethyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone?
(4,6-dimethylpyrimidin-5-yl)-[5-[2-[3-(3-fluorophenyl)azetidin-3-yl]ethyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone has a molecular weight of 421.52 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-dimethylpyrimidin-5-yl)-[5-[2-[3-(3-fluorophenyl)azetidin-3-yl]ethyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone is sourced from PubChem (CID 68576363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).