acetic acid;[3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazol-1-yl]-[(2S,5R)-2,4,5-trimethylpiperazin-1-yl]methanone

C23H35FN8O3 — CID 68597441

IUPACacetic acid;[3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazol-1-yl]-[(2S,5R)-2,4,5-trimethylpiperazin-1-yl]methanone
SMILESCC(=O)O.CCc1ncc(F)c(Nc2nn(C(=O)N3C[C@@H](C)N(C)C[C@@H]3C)c3c2CNC3(C)C)n1
InChIInChI=1S/C21H31FN8O.C2H4O2/c1-7-16-23-9-15(22)19(25-16)26-18-14-8-24-21(4,5)17(14)30(27-18)20(31)29-11-12(2)28(6)10-13(29)3;1-2(3)4/h9,12-13,24H,7-8,10-11H2,1-6H3,(H,23,25,26,27);1H3,(H,3,4)/t12-,13+;/m1./s1
InChIKeyUPPQGRSAADSJIM-KZCZEQIWSA-N
MW490.58 g/mol
LogP2.54
Rot. Bonds3

About acetic acid;[3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazol-1-yl]-[(2S,5R)-2,4,5-trimethylpiperazin-1-yl]methanone

acetic acid;[3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazol-1-yl]-[(2S,5R)-2,4,5-trimethylpiperazin-1-yl]methanone (PubChem CID 68597441) has the molecular formula C23H35FN8O3 and a molecular weight of 490.58 g/mol. Its IUPAC name is acetic acid;[3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazol-1-yl]-[(2S,5R)-2,4,5-trimethylpiperazin-1-yl]methanone.

Molecular Properties

Compound Nameacetic acid;[3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazol-1-yl]-[(2S,5R)-2,4,5-trimethylpiperazin-1-yl]methanone
PubChem CID68597441
Molecular FormulaC23H35FN8O3
Molecular Weight490.58 g/mol
Exact Mass490.28
IUPAC Nameacetic acid;[3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazol-1-yl]-[(2S,5R)-2,4,5-trimethylpiperazin-1-yl]methanone
SMILESCC(=O)O.CCc1ncc(F)c(Nc2nn(C(=O)N3C[C@@H](C)N(C)C[C@@H]3C)c3c2CNC3(C)C)n1
InChIInChI=1S/C21H31FN8O.C2H4O2/c1-7-16-23-9-15(22)19(25-16)26-18-14-8-24-21(4,5)17(14)30(27-18)20(31)29-11-12(2)28(6)10-13(29)3;1-2(3)4/h9,12-13,24H,7-8,10-11H2,1-6H3,(H,23,25,26,27);1H3,(H,3,4)/t12-,13+;/m1./s1
InChIKeyUPPQGRSAADSJIM-KZCZEQIWSA-N
XLogP2.54
TPSA128.51 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze acetic acid;[3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazol-1-yl]-[(2S,5R)-2,4,5-trimethylpiperazin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetic acid;[3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazol-1-yl]-[(2S,5R)-2,4,5-trimethylpiperazin-1-yl]methanone?
The IUPAC name of acetic acid;[3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazol-1-yl]-[(2S,5R)-2,4,5-trimethylpiperazin-1-yl]methanone (CID 68597441) is acetic acid;[3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazol-1-yl]-[(2S,5R)-2,4,5-trimethylpiperazin-1-yl]methanone.
What is the SMILES notation for acetic acid;[3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazol-1-yl]-[(2S,5R)-2,4,5-trimethylpiperazin-1-yl]methanone?
The canonical SMILES for acetic acid;[3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazol-1-yl]-[(2S,5R)-2,4,5-trimethylpiperazin-1-yl]methanone is CC(=O)O.CCc1ncc(F)c(Nc2nn(C(=O)N3C[C@@H](C)N(C)C[C@@H]3C)c3c2CNC3(C)C)n1.
What is the InChIKey of acetic acid;[3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazol-1-yl]-[(2S,5R)-2,4,5-trimethylpiperazin-1-yl]methanone?
The InChIKey is UPPQGRSAADSJIM-KZCZEQIWSA-N. The full InChI is InChI=1S/C21H31FN8O.C2H4O2/c1-7-16-23-9-15(22)19(25-16)26-18-14-8-24-21(4,5)17(14)30(27-18)20(31)29-11-12(2)28(6)10-13(29)3;1-2(3)4/h9,12-13,24H,7-8,10-11H2,1-6H3,(H,23,25,26,27);1H3,(H,3,4)/t12-,13+;/m1./s1.
What are the key properties of acetic acid;[3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazol-1-yl]-[(2S,5R)-2,4,5-trimethylpiperazin-1-yl]methanone?
acetic acid;[3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazol-1-yl]-[(2S,5R)-2,4,5-trimethylpiperazin-1-yl]methanone has a molecular weight of 490.58 g/mol, XLogP of 2.54, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;[3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazol-1-yl]-[(2S,5R)-2,4,5-trimethylpiperazin-1-yl]methanone is sourced from PubChem (CID 68597441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).