[4-(azetidin-1-yl)-2,5-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-fluorophenyl)methanone

C18H19FN4O — CID 134410774

IUPAC[4-(azetidin-1-yl)-2,5-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-fluorophenyl)methanone
SMILESCc1nc2c(c(N3CCC3)n1)C(C)N(C(=O)c1ccc(F)cc1)C2
InChIInChI=1S/C18H19FN4O/c1-11-16-15(20-12(2)21-17(16)22-8-3-9-22)10-23(11)18(24)13-4-6-14(19)7-5-13/h4-7,11H,3,8-10H2,1-2H3
InChIKeyJSVWVSJGWLVVLH-UHFFFAOYSA-N
MW326.38 g/mol
LogP2.85
Rot. Bonds2

About [4-(azetidin-1-yl)-2,5-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-fluorophenyl)methanone

[4-(azetidin-1-yl)-2,5-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-fluorophenyl)methanone (PubChem CID 134410774) has the molecular formula C18H19FN4O and a molecular weight of 326.38 g/mol. Its IUPAC name is [4-(azetidin-1-yl)-2,5-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-(azetidin-1-yl)-2,5-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-fluorophenyl)methanone
PubChem CID134410774
Molecular FormulaC18H19FN4O
Molecular Weight326.38 g/mol
Exact Mass326.15
IUPAC Name[4-(azetidin-1-yl)-2,5-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-fluorophenyl)methanone
SMILESCc1nc2c(c(N3CCC3)n1)C(C)N(C(=O)c1ccc(F)cc1)C2
InChIInChI=1S/C18H19FN4O/c1-11-16-15(20-12(2)21-17(16)22-8-3-9-22)10-23(11)18(24)13-4-6-14(19)7-5-13/h4-7,11H,3,8-10H2,1-2H3
InChIKeyJSVWVSJGWLVVLH-UHFFFAOYSA-N
XLogP2.85
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(5R)-4-(azetidin-1-yl)-2,5-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-fluorophenyl)methanone
CID 134410806
[(5R)-4-(azetidin-1-yl)-2,5-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(2-methyl-4-pyridinyl)methanone
CID 134410778
[(5R)-4-(azetidin-1-yl)-2,5-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[4-chloro-3-(difluoromethoxy)phenyl]methanone
CID 134410825
(5R)-4-(azetidin-1-yl)-2,5-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid;4-pyrrolidin-1-yl-2-(trifluoromethyl)pyridine
CID 177061200
(4-fluorophenyl)-[(2S)-2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)azetidin-1-yl]methanone
CID 95847413
(4-fluorophenyl)-[(2R)-2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)azetidin-1-yl]methanone
CID 95847414
[(8R)-3-[3-(azetidin-1-yl)-1,2,4-thiadiazol-5-yl]-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-fluorophenyl)methanone
CID 170190975
(4-fluorophenyl)-[1-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-3-yl]methanone
CID 133461027
(4-fluorophenyl)-[(8S)-8-methyl-1-pyrrolidin-1-yl-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]methanone
CID 175795637
(4-fluorophenyl)-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 3379291
[4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 134410676
(4-tert-butylphenyl)-(2-methyl-4-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
CID 7216299

Frequently Asked Questions

What is the IUPAC name of [4-(azetidin-1-yl)-2,5-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [4-(azetidin-1-yl)-2,5-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-fluorophenyl)methanone (CID 134410774) is [4-(azetidin-1-yl)-2,5-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [4-(azetidin-1-yl)-2,5-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [4-(azetidin-1-yl)-2,5-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-fluorophenyl)methanone is Cc1nc2c(c(N3CCC3)n1)C(C)N(C(=O)c1ccc(F)cc1)C2.
What is the InChIKey of [4-(azetidin-1-yl)-2,5-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-fluorophenyl)methanone?
The InChIKey is JSVWVSJGWLVVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O/c1-11-16-15(20-12(2)21-17(16)22-8-3-9-22)10-23(11)18(24)13-4-6-14(19)7-5-13/h4-7,11H,3,8-10H2,1-2H3.
What are the key properties of [4-(azetidin-1-yl)-2,5-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-fluorophenyl)methanone?
[4-(azetidin-1-yl)-2,5-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-fluorophenyl)methanone has a molecular weight of 326.38 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(azetidin-1-yl)-2,5-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 134410774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).