[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

C22H33FN8O3 — CID 130293066

IUPAC[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
SMILESCCOc1ncc(F)c(Nc2n[nH]c3c2CN(C(=O)N2CCN(CCOC)C[C@@H]2C)C3(C)C)n1
InChIInChI=1S/C22H33FN8O3/c1-6-34-20-24-11-16(23)19(26-20)25-18-15-13-31(22(3,4)17(15)27-28-18)21(32)30-8-7-29(9-10-33-5)12-14(30)2/h11,14H,6-10,12-13H2,1-5H3,(H2,24,25,26,27,28)/t14-/m0/s1
InChIKeyYBTFQHDGFPXCFS-AWEZNQCLSA-N
MW476.56 g/mol
LogP2.30
Rot. Bonds7

About [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

[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 (PubChem CID 130293066) has the molecular formula C22H33FN8O3 and a molecular weight of 476.56 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID130293066
Molecular FormulaC22H33FN8O3
Molecular Weight476.56 g/mol
Exact Mass476.27
IUPAC Name[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
SMILESCCOc1ncc(F)c(Nc2n[nH]c3c2CN(C(=O)N2CCN(CCOC)C[C@@H]2C)C3(C)C)n1
InChIInChI=1S/C22H33FN8O3/c1-6-34-20-24-11-16(23)19(26-20)25-18-15-13-31(22(3,4)17(15)27-28-18)21(32)30-8-7-29(9-10-33-5)12-14(30)2/h11,14H,6-10,12-13H2,1-5H3,(H2,24,25,26,27,28)/t14-/m0/s1
InChIKeyYBTFQHDGFPXCFS-AWEZNQCLSA-N
XLogP2.30
TPSA111.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [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 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]-[2-methyl-4-(oxan-4-ylmethyl)piperazin-1-yl]methanone
CID 166167623
[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
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
(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
[(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-[[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
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
[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]-[(2S,5R)-4-[(4-hydroxyoxan-4-yl)methyl]-2,5-dimethylpiperazin-1-yl]methanone
CID 59333921
[3-[(4-methoxypyrimidin-2-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-[(2S)-2-methyl-4-(oxan-4-ylmethyl)piperazin-1-yl]methanone
CID 71070278
[(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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCOc1ncc(F)c(Nc2n[nH]c3c2CN(C(=O)N2CCN(CCOC)C[C@@H]2C)C3(C)C)n1.
What is the InChIKey of [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?
The InChIKey is YBTFQHDGFPXCFS-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H33FN8O3/c1-6-34-20-24-11-16(23)19(26-20)25-18-15-13-31(22(3,4)17(15)27-28-18)21(32)30-8-7-29(9-10-33-5)12-14(30)2/h11,14H,6-10,12-13H2,1-5H3,(H2,24,25,26,27,28)/t14-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 476.56 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 130293066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).