N-[[(3S,3aS,6aS)-5-(2-ethylsulfonylethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)

C19H26F6N4O7S — CID 155825967

About N-[[(3S,3aS,6aS)-5-(2-ethylsulfonylethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)

N-[[(3S,3aS,6aS)-5-(2-ethylsulfonylethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155825967) has the molecular formula C19H26F6N4O7S and a molecular weight of 568.49 g/mol. Its IUPAC name is N-[[(3S,3aS,6aS)-5-(2-ethylsulfonylethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[[(3S,3aS,6aS)-5-(2-ethylsulfonylethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155825967
• Molecular Formula: C19H26F6N4O7S
• Molecular Weight: 568.49 g/mol
• Exact Mass: 568.14
• IUPAC Name: N-[[(3S,3aS,6aS)-5-(2-ethylsulfonylethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCS(=O)(=O)CCN1C[C@@H]2[C@@H](CNc3ncccn3)CO[C@@H]2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C15H24N4O3S.2C2HF3O2/c1-2-23(20,21)7-6-19-9-13-12(11-22-14(13)10-19)8-18-15-16-4-3-5-17-15;2*3-2(4,5)1(6)7/h3-5,12-14H,2,6-11H2,1H3,(H,16,17,18);2*(H,6,7)/t12-,13+,14+;;/m0../s1
• InChIKey: NUDOGFCXABIXME-BCIMQBNMSA-N
• XLogP: 1.54
• TPSA: 159.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.49
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[[(3S,3aS,6aS)-5-(2-ethylsulfonylethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) (CID 155825967) is N-[[(3S,3aS,6aS)-5-(2-ethylsulfonylethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for N-[[(3S,3aS,6aS)-5-(2-ethylsulfonylethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) is CCS(=O)(=O)CCN1C[C@@H]2[C@@H](CNc3ncccn3)CO[C@@H]2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

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

The InChIKey is NUDOGFCXABIXME-BCIMQBNMSA-N. The full InChI is InChI=1S/C15H24N4O3S.2C2HF3O2/c1-2-23(20,21)7-6-19-9-13-12(11-22-14(13)10-19)8-18-15-16-4-3-5-17-15;2*3-2(4,5)1(6)7/h3-5,12-14H,2,6-11H2,1H3,(H,16,17,18);2*(H,6,7)/t12-,13+,14+;;/m0../s1.

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

N-[[(3S,3aS,6aS)-5-(2-ethylsulfonylethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 568.49 g/mol, XLogP of 1.54, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3S,3aS,6aS)-5-(2-ethylsulfonylethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155825967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).