(2S,5R)-1-benzyl-2,5-dimethylpiperazine;4-[[(2R,5S)-4-benzyl-2,5-dimethylpiperazin-1-yl]methyl]oxan-4-ol;4-[[(2R,5S)-2,5-dimethylpiperazin-1-yl]methyl]oxan-4-ol;1,6-dioxaspiro[2.5]octane;ethyl 5-carbonochloridoyl-3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate;[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;methane;4-methylideneoxane;molecular hydrogen

C98H161ClF2N20O13 — CID 162040828

About (2S,5R)-1-benzyl-2,5-dimethylpiperazine;4-[[(2R,5S)-4-benzyl-2,5-dimethylpiperazin-1-yl]methyl]oxan-4-ol;4-[[(2R,5S)-2,5-dimethylpiperazin-1-yl]methyl]oxan-4-ol;1,6-dioxaspiro[2.5]octane;ethyl 5-carbonochloridoyl-3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate;[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;methane;4-methylideneoxane;molecular hydrogen

(2S,5R)-1-benzyl-2,5-dimethylpiperazine;4-[[(2R,5S)-4-benzyl-2,5-dimethylpiperazin-1-yl]methyl]oxan-4-ol;4-[[(2R,5S)-2,5-dimethylpiperazin-1-yl]methyl]oxan-4-ol;1,6-dioxaspiro[2.5]octane;ethyl 5-carbonochloridoyl-3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate;[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;methane;4-methylideneoxane;molecular hydrogen (PubChem CID 162040828) has the molecular formula C98H161ClF2N20O13 and a molecular weight of 1900.94 g/mol. Its IUPAC name is (2S,5R)-1-benzyl-2,5-dimethylpiperazine;4-[[(2R,5S)-4-benzyl-2,5-dimethylpiperazin-1-yl]methyl]oxan-4-ol;4-[[(2R,5S)-2,5-dimethylpiperazin-1-yl]methyl]oxan-4-ol;1,6-dioxaspiro[2.5]octane;ethyl 5-carbonochloridoyl-3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate;[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;methane;4-methylideneoxane;molecular hydrogen.

Molecular Properties

• Compound Name: (2S,5R)-1-benzyl-2,5-dimethylpiperazine;4-[[(2R,5S)-4-benzyl-2,5-dimethylpiperazin-1-yl]methyl]oxan-4-ol;4-[[(2R,5S)-2,5-dimethylpiperazin-1-yl]methyl]oxan-4-ol;1,6-dioxaspiro[2.5]octane;ethyl 5-carbonochloridoyl-3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate;[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;methane;4-methylideneoxane;molecular hydrogen
• PubChem CID: 162040828
• Molecular Formula: C98H161ClF2N20O13
• Molecular Weight: 1900.94 g/mol
• Exact Mass: 1899.22
• IUPAC Name: (2S,5R)-1-benzyl-2,5-dimethylpiperazine;4-[[(2R,5S)-4-benzyl-2,5-dimethylpiperazin-1-yl]methyl]oxan-4-ol;4-[[(2R,5S)-2,5-dimethylpiperazin-1-yl]methyl]oxan-4-ol;1,6-dioxaspiro[2.5]octane;ethyl 5-carbonochloridoyl-3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate;[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;methane;4-methylideneoxane;molecular hydrogen
• SMILES: C.C1CC2(CCO1)CO2.C=C1CCOCC1.CCOC(=O)n1nc(Nc2nc(C)ncc2F)c2c1C(C)(C)N(C(=O)Cl)C2.C[C@@H]1CN(Cc2ccccc2)[C@@H](C)CN1.C[C@@H]1CN(Cc2ccccc2)[C@@H](C)CN1CC1(O)CCOCC1.C[C@@H]1CN[C@@H](C)CN1CC1(O)CCOCC1.Cc1ncc(F)c(Nc2n[nH]c3c2CN(C(=O)N2C[C@@H](C)N(CC4(O)CCOCC4)C[C@@H]2C)C3(C)C)n1.[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C25H37FN8O3.C19H30N2O2.C16H18ClFN6O3.C13H20N2.C12H24N2O2.C6H10O2.C6H10O.CH4.4H2/c1-15-12-33(16(2)11-32(15)14-25(36)6-8-37-9-7-25)23(35)34-13-18-20(24(34,4)5)30-31-21(18)29-22-19(26)10-27-17(3)28-22;1-16-13-21(15-19(22)8-10-23-11-9-19)17(2)12-20(16)14-18-6-4-3-5-7-18;1-5-27-15(26)24-11-9(7-23(14(17)25)16(11,3)4)12(22-24)21-13-10(18)6-19-8(2)20-13;1-11-9-15(12(2)8-14-11)10-13-6-4-3-5-7-13;1-10-8-14(11(2)7-13-10)9-12(15)3-5-16-6-4-12;1-3-7-4-2-6(1)5-8-6;1-6-2-4-7-5-3-6;;;;;/h10,15-16,36H,6-9,11-14H2,1-5H3,(H2,27,28,29,30,31);3-7,16-17,22H,8-15H2,1-2H3;6H,5,7H2,1-4H3,(H,19,20,21,22);3-7,11-12,14H,8-10H2,1-2H3;10-11,13,15H,3-9H2,1-2H3;1-5H2;1-5H2;1H4;4*1H/t15-,16+;16-,17+;;11-,12+;10-,11+;;;;;;;/m10.10......./s1
• InChIKey: YXGHQAZRMOHYNF-HFHLZYHBSA-N
• XLogP: 13.52
• TPSA: 351.91 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 29
• Rotatable Bonds: 15
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1900.94
LogP ≤ 5	13.52
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-1-benzyl-2,5-dimethylpiperazine;4-[[(2R,5S)-4-benzyl-2,5-dimethylpiperazin-1-yl]methyl]oxan-4-ol;4-[[(2R,5S)-2,5-dimethylpiperazin-1-yl]methyl]oxan-4-ol;1,6-dioxaspiro[2.5]octane;ethyl 5-carbonochloridoyl-3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate;[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;methane;4-methylideneoxane;molecular hydrogen?

The IUPAC name of (2S,5R)-1-benzyl-2,5-dimethylpiperazine;4-[[(2R,5S)-4-benzyl-2,5-dimethylpiperazin-1-yl]methyl]oxan-4-ol;4-[[(2R,5S)-2,5-dimethylpiperazin-1-yl]methyl]oxan-4-ol;1,6-dioxaspiro[2.5]octane;ethyl 5-carbonochloridoyl-3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate;[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;methane;4-methylideneoxane;molecular hydrogen (CID 162040828) is (2S,5R)-1-benzyl-2,5-dimethylpiperazine;4-[[(2R,5S)-4-benzyl-2,5-dimethylpiperazin-1-yl]methyl]oxan-4-ol;4-[[(2R,5S)-2,5-dimethylpiperazin-1-yl]methyl]oxan-4-ol;1,6-dioxaspiro[2.5]octane;ethyl 5-carbonochloridoyl-3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate;[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;methane;4-methylideneoxane;molecular hydrogen.

What is the SMILES notation for (2S,5R)-1-benzyl-2,5-dimethylpiperazine;4-[[(2R,5S)-4-benzyl-2,5-dimethylpiperazin-1-yl]methyl]oxan-4-ol;4-[[(2R,5S)-2,5-dimethylpiperazin-1-yl]methyl]oxan-4-ol;1,6-dioxaspiro[2.5]octane;ethyl 5-carbonochloridoyl-3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate;[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;methane;4-methylideneoxane;molecular hydrogen?

The canonical SMILES for (2S,5R)-1-benzyl-2,5-dimethylpiperazine;4-[[(2R,5S)-4-benzyl-2,5-dimethylpiperazin-1-yl]methyl]oxan-4-ol;4-[[(2R,5S)-2,5-dimethylpiperazin-1-yl]methyl]oxan-4-ol;1,6-dioxaspiro[2.5]octane;ethyl 5-carbonochloridoyl-3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate;[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;methane;4-methylideneoxane;molecular hydrogen is C.C1CC2(CCO1)CO2.C=C1CCOCC1.CCOC(=O)n1nc(Nc2nc(C)ncc2F)c2c1C(C)(C)N(C(=O)Cl)C2.C[C@@H]1CN(Cc2ccccc2)[C@@H](C)CN1.C[C@@H]1CN(Cc2ccccc2)[C@@H](C)CN1CC1(O)CCOCC1.C[C@@H]1CN[C@@H](C)CN1CC1(O)CCOCC1.Cc1ncc(F)c(Nc2n[nH]c3c2CN(C(=O)N2C[C@@H](C)N(CC4(O)CCOCC4)C[C@@H]2C)C3(C)C)n1.[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of (2S,5R)-1-benzyl-2,5-dimethylpiperazine;4-[[(2R,5S)-4-benzyl-2,5-dimethylpiperazin-1-yl]methyl]oxan-4-ol;4-[[(2R,5S)-2,5-dimethylpiperazin-1-yl]methyl]oxan-4-ol;1,6-dioxaspiro[2.5]octane;ethyl 5-carbonochloridoyl-3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate;[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;methane;4-methylideneoxane;molecular hydrogen?

The InChIKey is YXGHQAZRMOHYNF-HFHLZYHBSA-N. The full InChI is InChI=1S/C25H37FN8O3.C19H30N2O2.C16H18ClFN6O3.C13H20N2.C12H24N2O2.C6H10O2.C6H10O.CH4.4H2/c1-15-12-33(16(2)11-32(15)14-25(36)6-8-37-9-7-25)23(35)34-13-18-20(24(34,4)5)30-31-21(18)29-22-19(26)10-27-17(3)28-22;1-16-13-21(15-19(22)8-10-23-11-9-19)17(2)12-20(16)14-18-6-4-3-5-7-18;1-5-27-15(26)24-11-9(7-23(14(17)25)16(11,3)4)12(22-24)21-13-10(18)6-19-8(2)20-13;1-11-9-15(12(2)8-14-11)10-13-6-4-3-5-7-13;1-10-8-14(11(2)7-13-10)9-12(15)3-5-16-6-4-12;1-3-7-4-2-6(1)5-8-6;1-6-2-4-7-5-3-6;;;;;/h10,15-16,36H,6-9,11-14H2,1-5H3,(H2,27,28,29,30,31);3-7,16-17,22H,8-15H2,1-2H3;6H,5,7H2,1-4H3,(H,19,20,21,22);3-7,11-12,14H,8-10H2,1-2H3;10-11,13,15H,3-9H2,1-2H3;1-5H2;1-5H2;1H4;4*1H/t15-,16+;16-,17+;;11-,12+;10-,11+;;;;;;;/m10.10......./s1.

What are the key properties of (2S,5R)-1-benzyl-2,5-dimethylpiperazine;4-[[(2R,5S)-4-benzyl-2,5-dimethylpiperazin-1-yl]methyl]oxan-4-ol;4-[[(2R,5S)-2,5-dimethylpiperazin-1-yl]methyl]oxan-4-ol;1,6-dioxaspiro[2.5]octane;ethyl 5-carbonochloridoyl-3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate;[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;methane;4-methylideneoxane;molecular hydrogen?

(2S,5R)-1-benzyl-2,5-dimethylpiperazine;4-[[(2R,5S)-4-benzyl-2,5-dimethylpiperazin-1-yl]methyl]oxan-4-ol;4-[[(2R,5S)-2,5-dimethylpiperazin-1-yl]methyl]oxan-4-ol;1,6-dioxaspiro[2.5]octane;ethyl 5-carbonochloridoyl-3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate;[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;methane;4-methylideneoxane;molecular hydrogen has a molecular weight of 1900.94 g/mol, XLogP of 13.52, 15 rotatable bonds, 8 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R)-1-benzyl-2,5-dimethylpiperazine;4-[[(2R,5S)-4-benzyl-2,5-dimethylpiperazin-1-yl]methyl]oxan-4-ol;4-[[(2R,5S)-2,5-dimethylpiperazin-1-yl]methyl]oxan-4-ol;1,6-dioxaspiro[2.5]octane;ethyl 5-carbonochloridoyl-3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1-carboxylate;[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;methane;4-methylideneoxane;molecular hydrogen is sourced from PubChem (CID 162040828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).