(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

C20H27FN8O2 — CID 143732556

IUPAC(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
SMILESCC1CN2CC2(C)CN1C(=O)N1Cc2c(Nc3nc(CO)ncc3F)n[nH]c2C1(C)C
InChIInChI=1S/C20H27FN8O2/c1-11-6-27-9-20(27,4)10-28(11)18(31)29-7-12-15(19(29,2)3)25-26-16(12)24-17-13(21)5-22-14(8-30)23-17/h5,11,30H,6-10H2,1-4H3,(H2,22,23,24,25,26)
InChIKeyVGPLYQREKUKFMC-UHFFFAOYSA-N
MW430.49 g/mol
LogP1.52
Rot. Bonds3

About (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

(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 (PubChem CID 143732556) has the molecular formula C20H27FN8O2 and a molecular weight of 430.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID143732556
Molecular FormulaC20H27FN8O2
Molecular Weight430.49 g/mol
Exact Mass430.22
IUPAC Name(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
SMILESCC1CN2CC2(C)CN1C(=O)N1Cc2c(Nc3nc(CO)ncc3F)n[nH]c2C1(C)C
InChIInChI=1S/C20H27FN8O2/c1-11-6-27-9-20(27,4)10-28(11)18(31)29-7-12-15(19(29,2)3)25-26-16(12)24-17-13(21)5-22-14(8-30)23-17/h5,11,30H,6-10H2,1-4H3,(H2,22,23,24,25,26)
InChIKeyVGPLYQREKUKFMC-UHFFFAOYSA-N
XLogP1.52
TPSA113.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (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 with MolForge

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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-(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
[(2S,5S)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]-[3-[[5-fluoro-2-(methoxymethyl)pyrimidin-4-yl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone
CID 59333979
[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-[(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-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
[(2S,5R)-2,5-diethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]-[3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone
CID 68610285
CID 159667100
CID 159667100
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
5-fluoro-N-[5-[(2S,5R)-4-(2-methoxyethyl)-2,5-dimethylpiperazine-1-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]pyridine-2-carboxamide
CID 59508351

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1CN2CC2(C)CN1C(=O)N1Cc2c(Nc3nc(CO)ncc3F)n[nH]c2C1(C)C.
What is the InChIKey of (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?
The InChIKey is VGPLYQREKUKFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN8O2/c1-11-6-27-9-20(27,4)10-28(11)18(31)29-7-12-15(19(29,2)3)25-26-16(12)24-17-13(21)5-22-14(8-30)23-17/h5,11,30H,6-10H2,1-4H3,(H2,22,23,24,25,26).
What are the key properties of (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?
(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 has a molecular weight of 430.49 g/mol, XLogP of 1.52, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 143732556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).