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

C18H19FN4O — CID 134410806

IUPAC[(5R)-4-(azetidin-1-yl)-2,5-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-fluorophenyl)methanone
SMILESCc1nc2c(c(N3CCC3)n1)[C@@H](C)N(C(=O)c1cccc(F)c1)C2
InChIInChI=1S/C18H19FN4O/c1-11-16-15(20-12(2)21-17(16)22-7-4-8-22)10-23(11)18(24)13-5-3-6-14(19)9-13/h3,5-6,9,11H,4,7-8,10H2,1-2H3/t11-/m1/s1
InChIKeyWDVJZJIBJSYRIO-LLVKDONJSA-N
MW326.38 g/mol
LogP2.85
Rot. Bonds2

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

[(5R)-4-(azetidin-1-yl)-2,5-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-fluorophenyl)methanone (PubChem CID 134410806) has the molecular formula C18H19FN4O and a molecular weight of 326.38 g/mol. Its IUPAC name is [(5R)-4-(azetidin-1-yl)-2,5-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-fluorophenyl)methanone.

Molecular Properties

Compound Name[(5R)-4-(azetidin-1-yl)-2,5-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-fluorophenyl)methanone
PubChem CID134410806
Molecular FormulaC18H19FN4O
Molecular Weight326.38 g/mol
Exact Mass326.15
IUPAC Name[(5R)-4-(azetidin-1-yl)-2,5-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-fluorophenyl)methanone
SMILESCc1nc2c(c(N3CCC3)n1)[C@@H](C)N(C(=O)c1cccc(F)c1)C2
InChIInChI=1S/C18H19FN4O/c1-11-16-15(20-12(2)21-17(16)22-7-4-8-22)10-23(11)18(24)13-5-3-6-14(19)9-13/h3,5-6,9,11H,4,7-8,10H2,1-2H3/t11-/m1/s1
InChIKeyWDVJZJIBJSYRIO-LLVKDONJSA-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

[4-(azetidin-1-yl)-2,5-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-fluorophenyl)methanone
CID 134410774
[(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
(3-fluorophenyl)-[2-methyl-4-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 42788599
(3-fluorophenyl)-(2-methyl-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
CID 7410463
(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
(2-methyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 7347657
[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 753113
(3-fluorophenyl)-(2-methylpiperazin-1-yl)methanone
CID 62672072
(3R)-1-(2,4-difluorophenyl)-4-(3-fluorobenzoyl)-3-methylpiperazin-2-one
CID 93321851
(3-fluorophenyl)-[(2S)-2-methylpiperazin-1-yl]methanone;hydrochloride
CID 68757495
N-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-3-fluorobenzamide
CID 71807242

Frequently Asked Questions

What is the IUPAC name of [(5R)-4-(azetidin-1-yl)-2,5-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-fluorophenyl)methanone?
The IUPAC name of [(5R)-4-(azetidin-1-yl)-2,5-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-fluorophenyl)methanone (CID 134410806) is [(5R)-4-(azetidin-1-yl)-2,5-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-fluorophenyl)methanone.
What is the SMILES notation for [(5R)-4-(azetidin-1-yl)-2,5-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-fluorophenyl)methanone?
The canonical SMILES for [(5R)-4-(azetidin-1-yl)-2,5-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-fluorophenyl)methanone is Cc1nc2c(c(N3CCC3)n1)[C@@H](C)N(C(=O)c1cccc(F)c1)C2.
What is the InChIKey of [(5R)-4-(azetidin-1-yl)-2,5-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-fluorophenyl)methanone?
The InChIKey is WDVJZJIBJSYRIO-LLVKDONJSA-N. The full InChI is InChI=1S/C18H19FN4O/c1-11-16-15(20-12(2)21-17(16)22-7-4-8-22)10-23(11)18(24)13-5-3-6-14(19)9-13/h3,5-6,9,11H,4,7-8,10H2,1-2H3/t11-/m1/s1.
What are the key properties of [(5R)-4-(azetidin-1-yl)-2,5-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-fluorophenyl)methanone?
[(5R)-4-(azetidin-1-yl)-2,5-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-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 [(5R)-4-(azetidin-1-yl)-2,5-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(3-fluorophenyl)methanone is sourced from PubChem (CID 134410806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).