6-[(3S,3aS,6aS)-3-(piperidin-1-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-N,N-dimethylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)

C22H31F6N5O5 — CID 155852492

About 6-[(3S,3aS,6aS)-3-(piperidin-1-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-N,N-dimethylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)

6-[(3S,3aS,6aS)-3-(piperidin-1-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-N,N-dimethylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155852492) has the molecular formula C22H31F6N5O5 and a molecular weight of 559.51 g/mol. Its IUPAC name is 6-[(3S,3aS,6aS)-3-(piperidin-1-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-N,N-dimethylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 6-[(3S,3aS,6aS)-3-(piperidin-1-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-N,N-dimethylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155852492
• Molecular Formula: C22H31F6N5O5
• Molecular Weight: 559.51 g/mol
• Exact Mass: 559.22
• IUPAC Name: 6-[(3S,3aS,6aS)-3-(piperidin-1-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-N,N-dimethylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN(C)c1cc(N2C[C@@H]3[C@@H](CN4CCCCC4)CO[C@@H]3C2)ncn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H29N5O.2C2HF3O2/c1-21(2)17-8-18(20-13-19-17)23-10-15-14(12-24-16(15)11-23)9-22-6-4-3-5-7-22;2*3-2(4,5)1(6)7/h8,13-16H,3-7,9-12H2,1-2H3;2*(H,6,7)/t14-,15+,16+;;/m0../s1
• InChIKey: FBZXQYDGUSRPFC-MTJVOZGJSA-N
• XLogP: 2.75
• TPSA: 119.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.51
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[(3S,3aS,6aS)-3-(piperidin-1-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-N,N-dimethylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 6-[(3S,3aS,6aS)-3-(piperidin-1-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-N,N-dimethylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) (CID 155852492) is 6-[(3S,3aS,6aS)-3-(piperidin-1-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-N,N-dimethylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 6-[(3S,3aS,6aS)-3-(piperidin-1-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-N,N-dimethylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 6-[(3S,3aS,6aS)-3-(piperidin-1-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-N,N-dimethylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) is CN(C)c1cc(N2C[C@@H]3[C@@H](CN4CCCCC4)CO[C@@H]3C2)ncn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 6-[(3S,3aS,6aS)-3-(piperidin-1-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-N,N-dimethylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is FBZXQYDGUSRPFC-MTJVOZGJSA-N. The full InChI is InChI=1S/C18H29N5O.2C2HF3O2/c1-21(2)17-8-18(20-13-19-17)23-10-15-14(12-24-16(15)11-23)9-22-6-4-3-5-7-22;2*3-2(4,5)1(6)7/h8,13-16H,3-7,9-12H2,1-2H3;2*(H,6,7)/t14-,15+,16+;;/m0../s1.

What are the key properties of 6-[(3S,3aS,6aS)-3-(piperidin-1-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-N,N-dimethylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)?

6-[(3S,3aS,6aS)-3-(piperidin-1-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-N,N-dimethylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 559.51 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3S,3aS,6aS)-3-(piperidin-1-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-N,N-dimethylpyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155852492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).