6-fluoro-4-[8-fluoro-4-[[(1R,2R)-2-fluorocyclopropyl]-methylamino]-2-[[(2R,8S)-2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-ol

C41H50F3N5O3Si — CID 172508211

About 6-fluoro-4-[8-fluoro-4-[[(1R,2R)-2-fluorocyclopropyl]-methylamino]-2-[[(2R,8S)-2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-ol

6-fluoro-4-[8-fluoro-4-[[(1R,2R)-2-fluorocyclopropyl]-methylamino]-2-[[(2R,8S)-2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-ol (PubChem CID 172508211) has the molecular formula C41H50F3N5O3Si and a molecular weight of 745.96 g/mol. Its IUPAC name is 6-fluoro-4-[8-fluoro-4-[[(1R,2R)-2-fluorocyclopropyl]-methylamino]-2-[[(2R,8S)-2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 6-fluoro-4-[8-fluoro-4-[[(1R,2R)-2-fluorocyclopropyl]-methylamino]-2-[[(2R,8S)-2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-ol
• PubChem CID: 172508211
• Molecular Formula: C41H50F3N5O3Si
• Molecular Weight: 745.96 g/mol
• Exact Mass: 745.36
• IUPAC Name: 6-fluoro-4-[8-fluoro-4-[[(1R,2R)-2-fluorocyclopropyl]-methylamino]-2-[[(2R,8S)-2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-ol
• SMILES: CO[C@H]1CN2CCC[C@@]2(COc2nc(N(C)[C@@H]3C[C@H]3F)c3cnc(-c4cc(O)cc5ccc(F)c(C#C[Si](C(C)C)(C(C)C)C(C)C)c45)c(F)c3n2)C1
• InChI: InChI=1S/C41H50F3N5O3Si/c1-23(2)53(24(3)4,25(5)6)15-12-29-32(42)11-10-26-16-27(50)17-30(35(26)29)37-36(44)38-31(20-45-37)39(48(7)34-18-33(34)43)47-40(46-38)52-22-41-13-9-14-49(41)21-28(19-41)51-8/h10-11,16-17,20,23-25,28,33-34,50H,9,13-14,18-19,21-22H2,1-8H3/t28-,33-,34-,41+/m1/s1
• InChIKey: KCKMSQFNCDTCFR-XSWVCGDSSA-N
• XLogP: 8.58
• TPSA: 83.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.96
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-4-[8-fluoro-4-[[(1R,2R)-2-fluorocyclopropyl]-methylamino]-2-[[(2R,8S)-2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-ol?

The IUPAC name of 6-fluoro-4-[8-fluoro-4-[[(1R,2R)-2-fluorocyclopropyl]-methylamino]-2-[[(2R,8S)-2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-ol (CID 172508211) is 6-fluoro-4-[8-fluoro-4-[[(1R,2R)-2-fluorocyclopropyl]-methylamino]-2-[[(2R,8S)-2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-ol.

What is the SMILES notation for 6-fluoro-4-[8-fluoro-4-[[(1R,2R)-2-fluorocyclopropyl]-methylamino]-2-[[(2R,8S)-2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-ol?

The canonical SMILES for 6-fluoro-4-[8-fluoro-4-[[(1R,2R)-2-fluorocyclopropyl]-methylamino]-2-[[(2R,8S)-2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-ol is CO[C@H]1CN2CCC[C@@]2(COc2nc(N(C)[C@@H]3C[C@H]3F)c3cnc(-c4cc(O)cc5ccc(F)c(C#C[Si](C(C)C)(C(C)C)C(C)C)c45)c(F)c3n2)C1.

What is the InChIKey of 6-fluoro-4-[8-fluoro-4-[[(1R,2R)-2-fluorocyclopropyl]-methylamino]-2-[[(2R,8S)-2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-ol?

The InChIKey is KCKMSQFNCDTCFR-XSWVCGDSSA-N. The full InChI is InChI=1S/C41H50F3N5O3Si/c1-23(2)53(24(3)4,25(5)6)15-12-29-32(42)11-10-26-16-27(50)17-30(35(26)29)37-36(44)38-31(20-45-37)39(48(7)34-18-33(34)43)47-40(46-38)52-22-41-13-9-14-49(41)21-28(19-41)51-8/h10-11,16-17,20,23-25,28,33-34,50H,9,13-14,18-19,21-22H2,1-8H3/t28-,33-,34-,41+/m1/s1.

What are the key properties of 6-fluoro-4-[8-fluoro-4-[[(1R,2R)-2-fluorocyclopropyl]-methylamino]-2-[[(2R,8S)-2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-ol?

6-fluoro-4-[8-fluoro-4-[[(1R,2R)-2-fluorocyclopropyl]-methylamino]-2-[[(2R,8S)-2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-ol has a molecular weight of 745.96 g/mol, XLogP of 8.58, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-4-[8-fluoro-4-[[(1R,2R)-2-fluorocyclopropyl]-methylamino]-2-[[(2R,8S)-2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-ol is sourced from PubChem (CID 172508211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).