acetonitrile;tert-butyl 4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;ethane;1-methylpyrrolidine

C28H46FN7O4 — CID 156843823

About acetonitrile;tert-butyl 4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;ethane;1-methylpyrrolidine

acetonitrile;tert-butyl 4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;ethane;1-methylpyrrolidine (PubChem CID 156843823) has the molecular formula C28H46FN7O4 and a molecular weight of 563.72 g/mol. Its IUPAC name is acetonitrile;tert-butyl 4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;ethane;1-methylpyrrolidine.

Molecular Properties

• Compound Name: acetonitrile;tert-butyl 4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;ethane;1-methylpyrrolidine
• PubChem CID: 156843823
• Molecular Formula: C28H46FN7O4
• Molecular Weight: 563.72 g/mol
• Exact Mass: 563.36
• IUPAC Name: acetonitrile;tert-butyl 4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;ethane;1-methylpyrrolidine
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OC)nc3c2CN(C(=O)OC(C)(C)C)C3)CC1.CC.CC#N.CN1CCCC1
• InChI: InChI=1S/C19H26FN5O4.C5H11N.C2H3N.C2H6/c1-12(20)16(26)24-8-6-23(7-9-24)15-13-10-25(18(27)29-19(2,3)4)11-14(13)21-17(22-15)28-5;1-6-4-2-3-5-6;1-2-3;1-2/h1,6-11H2,2-5H3;2-5H2,1H3;1H3;1-2H3
• InChIKey: CHJJLASQIDHJJP-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 115.13 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.72
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetonitrile;tert-butyl 4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;ethane;1-methylpyrrolidine?

The IUPAC name of acetonitrile;tert-butyl 4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;ethane;1-methylpyrrolidine (CID 156843823) is acetonitrile;tert-butyl 4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;ethane;1-methylpyrrolidine.

What is the SMILES notation for acetonitrile;tert-butyl 4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;ethane;1-methylpyrrolidine?

The canonical SMILES for acetonitrile;tert-butyl 4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;ethane;1-methylpyrrolidine is C=C(F)C(=O)N1CCN(c2nc(OC)nc3c2CN(C(=O)OC(C)(C)C)C3)CC1.CC.CC#N.CN1CCCC1.

What is the InChIKey of acetonitrile;tert-butyl 4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;ethane;1-methylpyrrolidine?

The InChIKey is CHJJLASQIDHJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN5O4.C5H11N.C2H3N.C2H6/c1-12(20)16(26)24-8-6-23(7-9-24)15-13-10-25(18(27)29-19(2,3)4)11-14(13)21-17(22-15)28-5;1-6-4-2-3-5-6;1-2-3;1-2/h1,6-11H2,2-5H3;2-5H2,1H3;1H3;1-2H3.

What are the key properties of acetonitrile;tert-butyl 4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;ethane;1-methylpyrrolidine?

acetonitrile;tert-butyl 4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;ethane;1-methylpyrrolidine has a molecular weight of 563.72 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;tert-butyl 4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;ethane;1-methylpyrrolidine is sourced from PubChem (CID 156843823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).