[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

C22H33FN8O3 — CID 135331926

IUPAC[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
SMILESCOCc1ncc(F)c(Nc2n[nH]c3c2CN(C(=O)N2C[C@H](CCO)N(C)C[C@@H]2C)C3(C)C)n1
InChIInChI=1S/C22H33FN8O3/c1-13-9-29(4)14(6-7-32)10-30(13)21(33)31-11-15-18(22(31,2)3)27-28-19(15)26-20-16(23)8-24-17(25-20)12-34-5/h8,13-14,32H,6-7,9-12H2,1-5H3,(H2,24,25,26,27,28)/t13-,14-/m0/s1
InChIKeyQJAQNXAHOIPYAQ-KBPBESRZSA-N
MW476.56 g/mol
LogP1.79
Rot. Bonds6

About [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

[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 (PubChem CID 135331926) has the molecular formula C22H33FN8O3 and a molecular weight of 476.56 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID135331926
Molecular FormulaC22H33FN8O3
Molecular Weight476.56 g/mol
Exact Mass476.27
IUPAC Name[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
SMILESCOCc1ncc(F)c(Nc2n[nH]c3c2CN(C(=O)N2C[C@H](CCO)N(C)C[C@@H]2C)C3(C)C)n1
InChIInChI=1S/C22H33FN8O3/c1-13-9-29(4)14(6-7-32)10-30(13)21(33)31-11-15-18(22(31,2)3)27-28-19(15)26-20-16(23)8-24-17(25-20)12-34-5/h8,13-14,32H,6-7,9-12H2,1-5H3,(H2,24,25,26,27,28)/t13-,14-/m0/s1
InChIKeyQJAQNXAHOIPYAQ-KBPBESRZSA-N
XLogP1.79
TPSA122.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [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 with MolForge

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Related Compounds

[(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
(3,6-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-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
CID 159667100
CID 159667100
[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
2-[(2S,5S)-4-benzyl-1,5-dimethylpiperazin-2-yl]ethanol;2-[(2R,5S)-4-benzyl-1,5-dimethylpiperazin-2-yl]ethanol;2-[(5S)-4-benzyl-1,5-dimethylpiperazin-2-yl]ethanol;2-[(2R,5R)-1,5-dimethylpiperidin-2-yl]ethanol;bis(2-[(2S,5R)-1,5-dimethylpiperidin-2-yl]ethanol);ethyl 5-carbonochloridoyl-3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate;[3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S)-5-(2-hydroxyethyl)-2,4-dimethylpiperazin-1-yl]methanone;methanol;methyl thiohypofluorite
CID 162260930
[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-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-(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-[(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
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-[[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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COCc1ncc(F)c(Nc2n[nH]c3c2CN(C(=O)N2C[C@H](CCO)N(C)C[C@@H]2C)C3(C)C)n1.
What is the InChIKey of [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?
The InChIKey is QJAQNXAHOIPYAQ-KBPBESRZSA-N. The full InChI is InChI=1S/C22H33FN8O3/c1-13-9-29(4)14(6-7-32)10-30(13)21(33)31-11-15-18(22(31,2)3)27-28-19(15)26-20-16(23)8-24-17(25-20)12-34-5/h8,13-14,32H,6-7,9-12H2,1-5H3,(H2,24,25,26,27,28)/t13-,14-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 476.56 g/mol, XLogP of 1.79, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 135331926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).