3-[[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidine-2,5-dione

C32H31F3N6O4 — CID 164534418

About 3-[[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidine-2,5-dione

3-[[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidine-2,5-dione (PubChem CID 164534418) has the molecular formula C32H31F3N6O4 and a molecular weight of 620.63 g/mol. Its IUPAC name is 3-[[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: 3-[[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidine-2,5-dione
• PubChem CID: 164534418
• Molecular Formula: C32H31F3N6O4
• Molecular Weight: 620.63 g/mol
• Exact Mass: 620.24
• IUPAC Name: 3-[[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidine-2,5-dione
• SMILES: CCc1c(F)ccc2cc(O)cc(-c3ncc4c(NCC5CC(=O)NC5=O)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C32H31F3N6O4/c1-2-20-23(34)5-4-16-8-19(42)10-21(25(16)20)27-26(35)28-22(13-36-27)29(37-12-17-9-24(43)38-30(17)44)40-31(39-28)45-15-32-6-3-7-41(32)14-18(33)11-32/h4-5,8,10,13,17-18,42H,2-3,6-7,9,11-12,14-15H2,1H3,(H,37,39,40)(H,38,43,44)/t17?,18-,32+/m1/s1
• InChIKey: XBPKTXVLETWCQS-ZLOURCAYSA-N
• XLogP: 4.42
• TPSA: 129.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.63
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidine-2,5-dione?

The IUPAC name of 3-[[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidine-2,5-dione (CID 164534418) is 3-[[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidine-2,5-dione.

What is the SMILES notation for 3-[[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidine-2,5-dione?

The canonical SMILES for 3-[[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidine-2,5-dione is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(NCC5CC(=O)NC5=O)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of 3-[[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidine-2,5-dione?

The InChIKey is XBPKTXVLETWCQS-ZLOURCAYSA-N. The full InChI is InChI=1S/C32H31F3N6O4/c1-2-20-23(34)5-4-16-8-19(42)10-21(25(16)20)27-26(35)28-22(13-36-27)29(37-12-17-9-24(43)38-30(17)44)40-31(39-28)45-15-32-6-3-7-41(32)14-18(33)11-32/h4-5,8,10,13,17-18,42H,2-3,6-7,9,11-12,14-15H2,1H3,(H,37,39,40)(H,38,43,44)/t17?,18-,32+/m1/s1.

What are the key properties of 3-[[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidine-2,5-dione?

3-[[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidine-2,5-dione has a molecular weight of 620.63 g/mol, XLogP of 4.42, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 164534418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).