[4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone

C17H16F3N5O — CID 134410676

IUPAC[4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCc1nc2c(c(N3CCC3)n1)CN(C(=O)c1ccc(C(F)(F)F)nc1)C2
InChIInChI=1S/C17H16F3N5O/c1-10-22-13-9-25(8-12(13)15(23-10)24-5-2-6-24)16(26)11-3-4-14(21-7-11)17(18,19)20/h3-4,7H,2,5-6,8-9H2,1H3
InChIKeyOGANSIUHZDEBFI-UHFFFAOYSA-N
MW363.34 g/mol
LogP2.56
Rot. Bonds2

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

[4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 134410676) has the molecular formula C17H16F3N5O and a molecular weight of 363.34 g/mol. Its IUPAC name is [4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
PubChem CID134410676
Molecular FormulaC17H16F3N5O
Molecular Weight363.34 g/mol
Exact Mass363.13
IUPAC Name[4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCc1nc2c(c(N3CCC3)n1)CN(C(=O)c1ccc(C(F)(F)F)nc1)C2
InChIInChI=1S/C17H16F3N5O/c1-10-22-13-9-25(8-12(13)15(23-10)24-5-2-6-24)16(26)11-3-4-14(21-7-11)17(18,19)20/h3-4,7H,2,5-6,8-9H2,1H3
InChIKeyOGANSIUHZDEBFI-UHFFFAOYSA-N
XLogP2.56
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.34
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(1-methylpyrazol-4-yl)methanone
CID 134410819
[4-(6-methoxy-2-methylpyrimidin-4-yl)piperazin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 122332338
[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 122333070
[4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-pyrrolidin-1-ylmethanone
CID 134410704
phenyl-[4-[6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]methanone
CID 33497333
(2-methyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 7347657
azetidin-1-yl-(6-tert-butyl-3-pyridinyl)methanone
CID 59743869
[4-(3-methylphenyl)piperazin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 35875973
(4-tert-butylphenyl)-(2-methyl-4-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
CID 7216299
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-hydroxypiperidin-1-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 43424156
[3-(methylamino)piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone;dihydrochloride
CID 119491784

Frequently Asked Questions

What is the IUPAC name of [4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The IUPAC name of [4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone (CID 134410676) is [4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone.
What is the SMILES notation for [4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The canonical SMILES for [4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone is Cc1nc2c(c(N3CCC3)n1)CN(C(=O)c1ccc(C(F)(F)F)nc1)C2.
What is the InChIKey of [4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The InChIKey is OGANSIUHZDEBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5O/c1-10-22-13-9-25(8-12(13)15(23-10)24-5-2-6-24)16(26)11-3-4-14(21-7-11)17(18,19)20/h3-4,7H,2,5-6,8-9H2,1H3.
What are the key properties of [4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
[4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone has a molecular weight of 363.34 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 134410676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).