(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

C22H27F3N6O2 — CID 177061200

IUPAC(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
SMILESCc1nc2c(c(N3CCC3)n1)[C@@H](C)N(C(=O)O)C2.FC(F)(F)c1cc(N2CCCC2)ccn1
InChIInChI=1S/C12H16N4O2.C10H11F3N2/c1-7-10-9(6-16(7)12(17)18)13-8(2)14-11(10)15-4-3-5-15;11-10(12,13)9-7-8(3-4-14-9)15-5-1-2-6-15/h7H,3-6H2,1-2H3,(H,17,18);3-4,7H,1-2,5-6H2/t7-;/m1./s1
InChIKeyJYHOHNFGWBTXMU-OGFXRTJISA-N
MW464.49 g/mol
LogP4.25
Rot. Bonds2

About (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

(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 (PubChem CID 177061200) has the molecular formula C22H27F3N6O2 and a molecular weight of 464.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID177061200
Molecular FormulaC22H27F3N6O2
Molecular Weight464.49 g/mol
Exact Mass464.21
IUPAC Name(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
SMILESCc1nc2c(c(N3CCC3)n1)[C@@H](C)N(C(=O)O)C2.FC(F)(F)c1cc(N2CCCC2)ccn1
InChIInChI=1S/C12H16N4O2.C10H11F3N2/c1-7-10-9(6-16(7)12(17)18)13-8(2)14-11(10)15-4-3-5-15;11-10(12,13)9-7-8(3-4-14-9)15-5-1-2-6-15/h7H,3-6H2,1-2H3,(H,17,18);3-4,7H,1-2,5-6H2/t7-;/m1./s1
InChIKeyJYHOHNFGWBTXMU-OGFXRTJISA-N
XLogP4.25
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.49
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

[(5R)-4-(azetidin-1-yl)-2,5-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(2-methyl-4-pyridinyl)methanone
CID 134410778
[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]-(3-fluorophenyl)methanone
CID 134410806
[1-[2-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]carbamic acid
CID 67341843
[(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
8-[2-(trifluoromethyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid
CID 66700967
tert-butyl-[1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-yl]carbamic acid
CID 155168237
piperidin-1-yl-[1-[2-(trifluoromethyl)-4-pyridinyl]piperidin-3-yl]methanone
CID 166602700
1-phenyl-4-[2-(trifluoromethyl)-4-pyridinyl]piperazine
CID 175649905
(2R)-1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidine-2-carboxylic acid
CID 122051698
1-[4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-[1-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]ethanone
CID 177061232
[4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 134410676

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nc2c(c(N3CCC3)n1)[C@@H](C)N(C(=O)O)C2.FC(F)(F)c1cc(N2CCCC2)ccn1.
What is the InChIKey of (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?
The InChIKey is JYHOHNFGWBTXMU-OGFXRTJISA-N. The full InChI is InChI=1S/C12H16N4O2.C10H11F3N2/c1-7-10-9(6-16(7)12(17)18)13-8(2)14-11(10)15-4-3-5-15;11-10(12,13)9-7-8(3-4-14-9)15-5-1-2-6-15/h7H,3-6H2,1-2H3,(H,17,18);3-4,7H,1-2,5-6H2/t7-;/m1./s1.
What are the key properties of (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?
(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 has a molecular weight of 464.49 g/mol, XLogP of 4.25, 2 rotatable bonds, 1 hydrogen bond donors, and 6 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]pyrimidine-6-carboxylic acid;4-pyrrolidin-1-yl-2-(trifluoromethyl)pyridine is sourced from PubChem (CID 177061200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).