3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carbaldehyde

C13H15FN6O — CID 154983474

IUPAC3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carbaldehyde
SMILESCc1ncc(F)c(Nc2n[nH]c3c2CN(C=O)C3(C)C)n1
InChIInChI=1S/C13H15FN6O/c1-7-15-4-9(14)12(16-7)17-11-8-5-20(6-21)13(2,3)10(8)18-19-11/h4,6H,5H2,1-3H3,(H2,15,16,17,18,19)
InChIKeyZDJDSEOSPQQJHF-UHFFFAOYSA-N
MW290.30 g/mol
LogP1.60
Rot. Bonds3

About 3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carbaldehyde

3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carbaldehyde (PubChem CID 154983474) has the molecular formula C13H15FN6O and a molecular weight of 290.30 g/mol. Its IUPAC name is 3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carbaldehyde.

Molecular Properties

Compound Name3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carbaldehyde
PubChem CID154983474
Molecular FormulaC13H15FN6O
Molecular Weight290.30 g/mol
Exact Mass290.13
IUPAC Name3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carbaldehyde
SMILESCc1ncc(F)c(Nc2n[nH]c3c2CN(C=O)C3(C)C)n1
InChIInChI=1S/C13H15FN6O/c1-7-15-4-9(14)12(16-7)17-11-8-5-20(6-21)13(2,3)10(8)18-19-11/h4,6H,5H2,1-3H3,(H2,15,16,17,18,19)
InChIKeyZDJDSEOSPQQJHF-UHFFFAOYSA-N
XLogP1.60
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.30
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S)-2,4,5,5-tetramethylpiperazin-1-yl]methanone
CID 25155478
[3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5R)-4-[(4-hydroxyoxan-4-yl)methyl]-2,5-dimethylpiperazin-1-yl]methanone
CID 59333921
[3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[2-methyl-4-(oxan-4-ylmethyl)piperazin-1-yl]methanone
CID 166167623
ethyl 5-carbonochloridoyl-3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate
CID 59333953
(3,6-dimethyl-1,4-diazabicyclo[4.1.0]heptan-4-yl)-[3-[[5-fluoro-2-(hydroxymethyl)pyrimidin-4-yl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone
CID 143732556
3-[[2-(dimethylamino)-5-fluoropyrimidin-4-yl]amino]-6,6-dimethyl-N-[[(4R)-1,2,4-trimethylpyrrolidin-2-yl]methyl]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
CID 130293373
[3-[[5-fluoro-2-(methoxymethyl)pyrimidin-4-yl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S,5S)-5-(2-hydroxyethyl)-2,4-dimethylpiperazin-1-yl]methanone
CID 135331926
[3-[[2-(cyclopropylmethylamino)-5-fluoropyrimidin-4-yl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S)-2,4,5,5-tetramethylpiperazin-1-yl]methanone
CID 25156021
[3-[[5-fluoro-2-(2-methylpropylamino)pyrimidin-4-yl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S)-2,4,5,5-tetramethylpiperazin-1-yl]methanone
CID 59333986
[3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S)-4-(2-methoxyethyl)-2-methylpiperazin-1-yl]methanone
CID 130293066
3-[(5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-N-[(1S,2R)-2-phenylcyclopropyl]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
CID 59474172
5-[(1R)-1,2,3,4,8,8a-hexahydropyrrolo[1,2-a]pyrazin-1-yl]-N-(2-ethoxy-5-fluoropyrimidin-4-yl)-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-amine
CID 123489928

Frequently Asked Questions

What is the IUPAC name of 3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carbaldehyde?
The IUPAC name of 3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carbaldehyde (CID 154983474) is 3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carbaldehyde.
What is the SMILES notation for 3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carbaldehyde?
The canonical SMILES for 3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carbaldehyde is Cc1ncc(F)c(Nc2n[nH]c3c2CN(C=O)C3(C)C)n1.
What is the InChIKey of 3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carbaldehyde?
The InChIKey is ZDJDSEOSPQQJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN6O/c1-7-15-4-9(14)12(16-7)17-11-8-5-20(6-21)13(2,3)10(8)18-19-11/h4,6H,5H2,1-3H3,(H2,15,16,17,18,19).
What are the key properties of 3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carbaldehyde?
3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carbaldehyde has a molecular weight of 290.30 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carbaldehyde is sourced from PubChem (CID 154983474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).