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,5R)-2,4,5-trimethylpiperazin-1-yl]methanone;(2R,5S)-1,2,5-trimethylpiperazine

C45H67ClF2N16O4 — CID 158502827

About 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,5R)-2,4,5-trimethylpiperazin-1-yl]methanone;(2R,5S)-1,2,5-trimethylpiperazine

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,5R)-2,4,5-trimethylpiperazin-1-yl]methanone;(2R,5S)-1,2,5-trimethylpiperazine (PubChem CID 158502827) has the molecular formula C45H67ClF2N16O4 and a molecular weight of 969.59 g/mol. Its IUPAC name is 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,5R)-2,4,5-trimethylpiperazin-1-yl]methanone;(2R,5S)-1,2,5-trimethylpiperazine.

Molecular Properties

• Compound Name: 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,5R)-2,4,5-trimethylpiperazin-1-yl]methanone;(2R,5S)-1,2,5-trimethylpiperazine
• PubChem CID: 158502827
• Molecular Formula: C45H67ClF2N16O4
• Molecular Weight: 969.59 g/mol
• Exact Mass: 968.52
• IUPAC Name: 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,5R)-2,4,5-trimethylpiperazin-1-yl]methanone;(2R,5S)-1,2,5-trimethylpiperazine
• SMILES: CCOC(=O)n1nc(Nc2nc(CC)ncc2F)c2c1C(C)(C)N(C(=O)Cl)C2.CCc1ncc(F)c(Nc2n[nH]c3c2CN(C(=O)N2C[C@@H](C)N(C)C[C@@H]2C)C3(C)C)n1.C[C@@H]1CN[C@@H](C)CN1C
• InChI: InChI=1S/C21H31FN8O.C17H20ClFN6O3.C7H16N2/c1-7-16-23-8-15(22)19(24-16)25-18-14-11-30(21(4,5)17(14)26-27-18)20(31)29-10-12(2)28(6)9-13(29)3;1-5-11-20-7-10(19)14(21-11)22-13-9-8-24(15(18)26)17(3,4)12(9)25(23-13)16(27)28-6-2;1-6-5-9(3)7(2)4-8-6/h8,12-13H,7,9-11H2,1-6H3,(H2,23,24,25,26,27);7H,5-6,8H2,1-4H3,(H,20,21,22,23);6-8H,4-5H2,1-3H3/t12-,13+;;6-,7+/m1.0/s1
• InChIKey: HKCIWMLROICGMI-QHGQPSFFSA-N
• XLogP: 6.67
• TPSA: 210.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	969.59
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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,5R)-2,4,5-trimethylpiperazin-1-yl]methanone;(2R,5S)-1,2,5-trimethylpiperazine?

The IUPAC name of 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,5R)-2,4,5-trimethylpiperazin-1-yl]methanone;(2R,5S)-1,2,5-trimethylpiperazine (CID 158502827) is 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,5R)-2,4,5-trimethylpiperazin-1-yl]methanone;(2R,5S)-1,2,5-trimethylpiperazine.

What is the SMILES notation for 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,5R)-2,4,5-trimethylpiperazin-1-yl]methanone;(2R,5S)-1,2,5-trimethylpiperazine?

The canonical SMILES for 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,5R)-2,4,5-trimethylpiperazin-1-yl]methanone;(2R,5S)-1,2,5-trimethylpiperazine is CCOC(=O)n1nc(Nc2nc(CC)ncc2F)c2c1C(C)(C)N(C(=O)Cl)C2.CCc1ncc(F)c(Nc2n[nH]c3c2CN(C(=O)N2C[C@@H](C)N(C)C[C@@H]2C)C3(C)C)n1.C[C@@H]1CN[C@@H](C)CN1C.

What is the InChIKey of 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,5R)-2,4,5-trimethylpiperazin-1-yl]methanone;(2R,5S)-1,2,5-trimethylpiperazine?

The InChIKey is HKCIWMLROICGMI-QHGQPSFFSA-N. The full InChI is InChI=1S/C21H31FN8O.C17H20ClFN6O3.C7H16N2/c1-7-16-23-8-15(22)19(24-16)25-18-14-11-30(21(4,5)17(14)26-27-18)20(31)29-10-12(2)28(6)9-13(29)3;1-5-11-20-7-10(19)14(21-11)22-13-9-8-24(15(18)26)17(3,4)12(9)25(23-13)16(27)28-6-2;1-6-5-9(3)7(2)4-8-6/h8,12-13H,7,9-11H2,1-6H3,(H2,23,24,25,26,27);7H,5-6,8H2,1-4H3,(H,20,21,22,23);6-8H,4-5H2,1-3H3/t12-,13+;;6-,7+/m1.0/s1.

What are the key properties of 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,5R)-2,4,5-trimethylpiperazin-1-yl]methanone;(2R,5S)-1,2,5-trimethylpiperazine?

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,5R)-2,4,5-trimethylpiperazin-1-yl]methanone;(2R,5S)-1,2,5-trimethylpiperazine has a molecular weight of 969.59 g/mol, XLogP of 6.67, 7 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 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,5R)-2,4,5-trimethylpiperazin-1-yl]methanone;(2R,5S)-1,2,5-trimethylpiperazine is sourced from PubChem (CID 158502827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).