N-[(E)-2-fluoro-1-(8-fluoronaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methyl-6-(1,4-thiazepan-4-yl)pyrimidin-4-yl]ethenyl]methanimine

C31H35F2N5OS — CID 167120080

About N-[(E)-2-fluoro-1-(8-fluoronaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methyl-6-(1,4-thiazepan-4-yl)pyrimidin-4-yl]ethenyl]methanimine

N-[(E)-2-fluoro-1-(8-fluoronaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methyl-6-(1,4-thiazepan-4-yl)pyrimidin-4-yl]ethenyl]methanimine (PubChem CID 167120080) has the molecular formula C31H35F2N5OS and a molecular weight of 563.72 g/mol. Its IUPAC name is N-[(E)-2-fluoro-1-(8-fluoronaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methyl-6-(1,4-thiazepan-4-yl)pyrimidin-4-yl]ethenyl]methanimine.

Molecular Properties

• Compound Name: N-[(E)-2-fluoro-1-(8-fluoronaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methyl-6-(1,4-thiazepan-4-yl)pyrimidin-4-yl]ethenyl]methanimine
• PubChem CID: 167120080
• Molecular Formula: C31H35F2N5OS
• Molecular Weight: 563.72 g/mol
• Exact Mass: 563.25
• IUPAC Name: N-[(E)-2-fluoro-1-(8-fluoronaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methyl-6-(1,4-thiazepan-4-yl)pyrimidin-4-yl]ethenyl]methanimine
• SMILES: C=N/C(=C(/F)c1nc(OCC23CCCN2CCC3)nc(N2CCCSCC2)c1C)c1cccc2cccc(F)c12
• InChI: InChI=1S/C31H35F2N5OS/c1-21-27(26(33)28(34-2)23-10-3-8-22-9-4-11-24(32)25(22)23)35-30(36-29(21)37-14-7-18-40-19-17-37)39-20-31-12-5-15-38(31)16-6-13-31/h3-4,8-11H,2,5-7,12-20H2,1H3/b28-26+
• InChIKey: HGVPUDZWNYLQSW-BYCLXTJYSA-N
• XLogP: 6.52
• TPSA: 53.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.72
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(E)-2-fluoro-1-(8-fluoronaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methyl-6-(1,4-thiazepan-4-yl)pyrimidin-4-yl]ethenyl]methanimine?

The IUPAC name of N-[(E)-2-fluoro-1-(8-fluoronaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methyl-6-(1,4-thiazepan-4-yl)pyrimidin-4-yl]ethenyl]methanimine (CID 167120080) is N-[(E)-2-fluoro-1-(8-fluoronaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methyl-6-(1,4-thiazepan-4-yl)pyrimidin-4-yl]ethenyl]methanimine.

What is the SMILES notation for N-[(E)-2-fluoro-1-(8-fluoronaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methyl-6-(1,4-thiazepan-4-yl)pyrimidin-4-yl]ethenyl]methanimine?

The canonical SMILES for N-[(E)-2-fluoro-1-(8-fluoronaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methyl-6-(1,4-thiazepan-4-yl)pyrimidin-4-yl]ethenyl]methanimine is C=N/C(=C(/F)c1nc(OCC23CCCN2CCC3)nc(N2CCCSCC2)c1C)c1cccc2cccc(F)c12.

What is the InChIKey of N-[(E)-2-fluoro-1-(8-fluoronaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methyl-6-(1,4-thiazepan-4-yl)pyrimidin-4-yl]ethenyl]methanimine?

The InChIKey is HGVPUDZWNYLQSW-BYCLXTJYSA-N. The full InChI is InChI=1S/C31H35F2N5OS/c1-21-27(26(33)28(34-2)23-10-3-8-22-9-4-11-24(32)25(22)23)35-30(36-29(21)37-14-7-18-40-19-17-37)39-20-31-12-5-15-38(31)16-6-13-31/h3-4,8-11H,2,5-7,12-20H2,1H3/b28-26+.

What are the key properties of N-[(E)-2-fluoro-1-(8-fluoronaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methyl-6-(1,4-thiazepan-4-yl)pyrimidin-4-yl]ethenyl]methanimine?

N-[(E)-2-fluoro-1-(8-fluoronaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methyl-6-(1,4-thiazepan-4-yl)pyrimidin-4-yl]ethenyl]methanimine has a molecular weight of 563.72 g/mol, XLogP of 6.52, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-2-fluoro-1-(8-fluoronaphthalen-1-yl)-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methyl-6-(1,4-thiazepan-4-yl)pyrimidin-4-yl]ethenyl]methanimine is sourced from PubChem (CID 167120080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).