[(2S,5R)-4-ethyl-2,5-dimethylpiperazin-1-yl]-[3-[(5-fluoro-2-methoxypyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone

C21H31FN8O2 — CID 59333920

IUPAC[(2S,5R)-4-ethyl-2,5-dimethylpiperazin-1-yl]-[3-[(5-fluoro-2-methoxypyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone
SMILESCCN1C[C@H](C)N(C(=O)N2Cc3c(Nc4nc(OC)ncc4F)n[nH]c3C2(C)C)C[C@H]1C
InChIInChI=1S/C21H31FN8O2/c1-7-28-9-13(3)29(10-12(28)2)20(31)30-11-14-16(21(30,4)5)26-27-17(14)24-18-15(22)8-23-19(25-18)32-6/h8,12-13H,7,9-11H2,1-6H3,(H2,23,24,25,26,27)/t12-,13+/m1/s1
InChIKeyZLXVWKLEQMJRJI-OLZOCXBDSA-N
MW446.53 g/mol
LogP2.68
Rot. Bonds4

About [(2S,5R)-4-ethyl-2,5-dimethylpiperazin-1-yl]-[3-[(5-fluoro-2-methoxypyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone

[(2S,5R)-4-ethyl-2,5-dimethylpiperazin-1-yl]-[3-[(5-fluoro-2-methoxypyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone (PubChem CID 59333920) has the molecular formula C21H31FN8O2 and a molecular weight of 446.53 g/mol. Its IUPAC name is [(2S,5R)-4-ethyl-2,5-dimethylpiperazin-1-yl]-[3-[(5-fluoro-2-methoxypyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone.

Molecular Properties

Compound Name[(2S,5R)-4-ethyl-2,5-dimethylpiperazin-1-yl]-[3-[(5-fluoro-2-methoxypyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone
PubChem CID59333920
Molecular FormulaC21H31FN8O2
Molecular Weight446.53 g/mol
Exact Mass446.26
IUPAC Name[(2S,5R)-4-ethyl-2,5-dimethylpiperazin-1-yl]-[3-[(5-fluoro-2-methoxypyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone
SMILESCCN1C[C@H](C)N(C(=O)N2Cc3c(Nc4nc(OC)ncc4F)n[nH]c3C2(C)C)C[C@H]1C
InChIInChI=1S/C21H31FN8O2/c1-7-28-9-13(3)29(10-12(28)2)20(31)30-11-14-16(21(30,4)5)26-27-17(14)24-18-15(22)8-23-19(25-18)32-6/h8,12-13H,7,9-11H2,1-6H3,(H2,23,24,25,26,27)/t12-,13+/m1/s1
InChIKeyZLXVWKLEQMJRJI-OLZOCXBDSA-N
XLogP2.68
TPSA102.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(2S,5R)-4-ethyl-2,5-dimethylpiperazin-1-yl]-[3-[(5-fluoro-2-methoxypyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-4-ethyl-2,5-dimethylpiperazin-1-yl]-[3-[(5-fluoro-2-methoxypyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone?
The IUPAC name of [(2S,5R)-4-ethyl-2,5-dimethylpiperazin-1-yl]-[3-[(5-fluoro-2-methoxypyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone (CID 59333920) is [(2S,5R)-4-ethyl-2,5-dimethylpiperazin-1-yl]-[3-[(5-fluoro-2-methoxypyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone.
What is the SMILES notation for [(2S,5R)-4-ethyl-2,5-dimethylpiperazin-1-yl]-[3-[(5-fluoro-2-methoxypyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone?
The canonical SMILES for [(2S,5R)-4-ethyl-2,5-dimethylpiperazin-1-yl]-[3-[(5-fluoro-2-methoxypyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone is CCN1C[C@H](C)N(C(=O)N2Cc3c(Nc4nc(OC)ncc4F)n[nH]c3C2(C)C)C[C@H]1C.
What is the InChIKey of [(2S,5R)-4-ethyl-2,5-dimethylpiperazin-1-yl]-[3-[(5-fluoro-2-methoxypyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone?
The InChIKey is ZLXVWKLEQMJRJI-OLZOCXBDSA-N. The full InChI is InChI=1S/C21H31FN8O2/c1-7-28-9-13(3)29(10-12(28)2)20(31)30-11-14-16(21(30,4)5)26-27-17(14)24-18-15(22)8-23-19(25-18)32-6/h8,12-13H,7,9-11H2,1-6H3,(H2,23,24,25,26,27)/t12-,13+/m1/s1.
What are the key properties of [(2S,5R)-4-ethyl-2,5-dimethylpiperazin-1-yl]-[3-[(5-fluoro-2-methoxypyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone?
[(2S,5R)-4-ethyl-2,5-dimethylpiperazin-1-yl]-[3-[(5-fluoro-2-methoxypyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone has a molecular weight of 446.53 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-4-ethyl-2,5-dimethylpiperazin-1-yl]-[3-[(5-fluoro-2-methoxypyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone is sourced from PubChem (CID 59333920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).