[(3R,3aS,6aS)-5-pyrimidin-4-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid)

C20H25F6N5O6 — CID 155840351

About [(3R,3aS,6aS)-5-pyrimidin-4-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid)

[(3R,3aS,6aS)-5-pyrimidin-4-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155840351) has the molecular formula C20H25F6N5O6 and a molecular weight of 545.44 g/mol. Its IUPAC name is [(3R,3aS,6aS)-5-pyrimidin-4-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: [(3R,3aS,6aS)-5-pyrimidin-4-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155840351
• Molecular Formula: C20H25F6N5O6
• Molecular Weight: 545.44 g/mol
• Exact Mass: 545.17
• IUPAC Name: [(3R,3aS,6aS)-5-pyrimidin-4-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN1CCN(C(=O)[C@H]2CO[C@@H]3CN(c4ccncn4)C[C@H]23)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H23N5O2.2C2HF3O2/c1-19-4-6-20(7-5-19)16(22)13-10-23-14-9-21(8-12(13)14)15-2-3-17-11-18-15;2*3-2(4,5)1(6)7/h2-3,11-14H,4-10H2,1H3;2*(H,6,7)/t12-,13+,14-;;/m1../s1
• InChIKey: GENISFQILWOKBW-HPKQIFIVSA-N
• XLogP: 0.97
• TPSA: 136.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.44
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,6aS)-5-pyrimidin-4-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of [(3R,3aS,6aS)-5-pyrimidin-4-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid) (CID 155840351) is [(3R,3aS,6aS)-5-pyrimidin-4-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for [(3R,3aS,6aS)-5-pyrimidin-4-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for [(3R,3aS,6aS)-5-pyrimidin-4-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid) is CN1CCN(C(=O)[C@H]2CO[C@@H]3CN(c4ccncn4)C[C@H]23)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of [(3R,3aS,6aS)-5-pyrimidin-4-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is GENISFQILWOKBW-HPKQIFIVSA-N. The full InChI is InChI=1S/C16H23N5O2.2C2HF3O2/c1-19-4-6-20(7-5-19)16(22)13-10-23-14-9-21(8-12(13)14)15-2-3-17-11-18-15;2*3-2(4,5)1(6)7/h2-3,11-14H,4-10H2,1H3;2*(H,6,7)/t12-,13+,14-;;/m1../s1.

What are the key properties of [(3R,3aS,6aS)-5-pyrimidin-4-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid)?

[(3R,3aS,6aS)-5-pyrimidin-4-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 545.44 g/mol, XLogP of 0.97, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,3aS,6aS)-5-pyrimidin-4-yl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155840351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).