[(3R,8R)-8-[[4-[[1-(dimethylamino)cyclobutyl]methylamino]-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methanol

C37H46F2N6O4 — CID 169305622

About [(3R,8R)-8-[[4-[[1-(dimethylamino)cyclobutyl]methylamino]-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methanol

[(3R,8R)-8-[[4-[[1-(dimethylamino)cyclobutyl]methylamino]-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methanol (PubChem CID 169305622) has the molecular formula C37H46F2N6O4 and a molecular weight of 676.81 g/mol. Its IUPAC name is [(3R,8R)-8-[[4-[[1-(dimethylamino)cyclobutyl]methylamino]-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methanol.

Molecular Properties

• Compound Name: [(3R,8R)-8-[[4-[[1-(dimethylamino)cyclobutyl]methylamino]-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methanol
• PubChem CID: 169305622
• Molecular Formula: C37H46F2N6O4
• Molecular Weight: 676.81 g/mol
• Exact Mass: 676.35
• IUPAC Name: [(3R,8R)-8-[[4-[[1-(dimethylamino)cyclobutyl]methylamino]-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methanol
• SMILES: CCc1c(F)ccc2cc(OCOC)cc(-c3ncc4c(NCC5(N(C)C)CCC5)nc(OC[C@]56CCCN5[C@@H](CO)CC6)nc4c3F)c12
• InChI: InChI=1S/C37H46F2N6O4/c1-5-26-29(38)9-8-23-16-25(49-22-47-4)17-27(30(23)26)32-31(39)33-28(18-40-32)34(41-20-36(44(2)3)11-6-12-36)43-35(42-33)48-21-37-13-7-15-45(37)24(19-46)10-14-37/h8-9,16-18,24,46H,5-7,10-15,19-22H2,1-4H3,(H,41,42,43)/t24-,37-/m1/s1
• InChIKey: LASLXULYRRUKNB-HYAJJASKSA-N
• XLogP: 5.93
• TPSA: 105.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.81
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,8R)-8-[[4-[[1-(dimethylamino)cyclobutyl]methylamino]-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methanol?

The IUPAC name of [(3R,8R)-8-[[4-[[1-(dimethylamino)cyclobutyl]methylamino]-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methanol (CID 169305622) is [(3R,8R)-8-[[4-[[1-(dimethylamino)cyclobutyl]methylamino]-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methanol.

What is the SMILES notation for [(3R,8R)-8-[[4-[[1-(dimethylamino)cyclobutyl]methylamino]-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methanol?

The canonical SMILES for [(3R,8R)-8-[[4-[[1-(dimethylamino)cyclobutyl]methylamino]-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methanol is CCc1c(F)ccc2cc(OCOC)cc(-c3ncc4c(NCC5(N(C)C)CCC5)nc(OC[C@]56CCCN5[C@@H](CO)CC6)nc4c3F)c12.

What is the InChIKey of [(3R,8R)-8-[[4-[[1-(dimethylamino)cyclobutyl]methylamino]-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methanol?

The InChIKey is LASLXULYRRUKNB-HYAJJASKSA-N. The full InChI is InChI=1S/C37H46F2N6O4/c1-5-26-29(38)9-8-23-16-25(49-22-47-4)17-27(30(23)26)32-31(39)33-28(18-40-32)34(41-20-36(44(2)3)11-6-12-36)43-35(42-33)48-21-37-13-7-15-45(37)24(19-46)10-14-37/h8-9,16-18,24,46H,5-7,10-15,19-22H2,1-4H3,(H,41,42,43)/t24-,37-/m1/s1.

What are the key properties of [(3R,8R)-8-[[4-[[1-(dimethylamino)cyclobutyl]methylamino]-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methanol?

[(3R,8R)-8-[[4-[[1-(dimethylamino)cyclobutyl]methylamino]-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methanol has a molecular weight of 676.81 g/mol, XLogP of 5.93, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,8R)-8-[[4-[[1-(dimethylamino)cyclobutyl]methylamino]-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methanol is sourced from PubChem (CID 169305622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).