4-[(E)-2-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrimidin-4-yl]-2-fluoro-1-(methylideneamino)ethenyl]-5,6-difluoronaphthalen-2-ol

C32H34F4N6O2 — CID 170195807

About 4-[(E)-2-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrimidin-4-yl]-2-fluoro-1-(methylideneamino)ethenyl]-5,6-difluoronaphthalen-2-ol

4-[(E)-2-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrimidin-4-yl]-2-fluoro-1-(methylideneamino)ethenyl]-5,6-difluoronaphthalen-2-ol (PubChem CID 170195807) has the molecular formula C32H34F4N6O2 and a molecular weight of 610.66 g/mol. Its IUPAC name is 4-[(E)-2-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrimidin-4-yl]-2-fluoro-1-(methylideneamino)ethenyl]-5,6-difluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[(E)-2-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrimidin-4-yl]-2-fluoro-1-(methylideneamino)ethenyl]-5,6-difluoronaphthalen-2-ol
• PubChem CID: 170195807
• Molecular Formula: C32H34F4N6O2
• Molecular Weight: 610.66 g/mol
• Exact Mass: 610.27
• IUPAC Name: 4-[(E)-2-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrimidin-4-yl]-2-fluoro-1-(methylideneamino)ethenyl]-5,6-difluoronaphthalen-2-ol
• SMILES: C=N/C(=C(/F)c1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc(N2CC3CCC(C2)N3)c1C)c1cc(O)cc2ccc(F)c(F)c12
• InChI: InChI=1S/C32H34F4N6O2/c1-17-28(27(36)29(37-2)23-11-22(43)10-18-4-7-24(34)26(35)25(18)23)39-31(40-30(17)41-14-20-5-6-21(15-41)38-20)44-16-32-8-3-9-42(32)13-19(33)12-32/h4,7,10-11,19-21,38,43H,2-3,5-6,8-9,12-16H2,1H3/b29-27+/t19-,20?,21?,32+/m1/s1
• InChIKey: FKUHLGIZGLLEQZ-AHBXXMJESA-N
• XLogP: 5.31
• TPSA: 86.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.66
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrimidin-4-yl]-2-fluoro-1-(methylideneamino)ethenyl]-5,6-difluoronaphthalen-2-ol?

The IUPAC name of 4-[(E)-2-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrimidin-4-yl]-2-fluoro-1-(methylideneamino)ethenyl]-5,6-difluoronaphthalen-2-ol (CID 170195807) is 4-[(E)-2-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrimidin-4-yl]-2-fluoro-1-(methylideneamino)ethenyl]-5,6-difluoronaphthalen-2-ol.

What is the SMILES notation for 4-[(E)-2-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrimidin-4-yl]-2-fluoro-1-(methylideneamino)ethenyl]-5,6-difluoronaphthalen-2-ol?

The canonical SMILES for 4-[(E)-2-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrimidin-4-yl]-2-fluoro-1-(methylideneamino)ethenyl]-5,6-difluoronaphthalen-2-ol is C=N/C(=C(/F)c1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc(N2CC3CCC(C2)N3)c1C)c1cc(O)cc2ccc(F)c(F)c12.

What is the InChIKey of 4-[(E)-2-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrimidin-4-yl]-2-fluoro-1-(methylideneamino)ethenyl]-5,6-difluoronaphthalen-2-ol?

The InChIKey is FKUHLGIZGLLEQZ-AHBXXMJESA-N. The full InChI is InChI=1S/C32H34F4N6O2/c1-17-28(27(36)29(37-2)23-11-22(43)10-18-4-7-24(34)26(35)25(18)23)39-31(40-30(17)41-14-20-5-6-21(15-41)38-20)44-16-32-8-3-9-42(32)13-19(33)12-32/h4,7,10-11,19-21,38,43H,2-3,5-6,8-9,12-16H2,1H3/b29-27+/t19-,20?,21?,32+/m1/s1.

What are the key properties of 4-[(E)-2-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrimidin-4-yl]-2-fluoro-1-(methylideneamino)ethenyl]-5,6-difluoronaphthalen-2-ol?

4-[(E)-2-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrimidin-4-yl]-2-fluoro-1-(methylideneamino)ethenyl]-5,6-difluoronaphthalen-2-ol has a molecular weight of 610.66 g/mol, XLogP of 5.31, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-2-[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrimidin-4-yl]-2-fluoro-1-(methylideneamino)ethenyl]-5,6-difluoronaphthalen-2-ol is sourced from PubChem (CID 170195807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).