(3R)-1-[8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[[1-(piperazin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol

C45H60F2N6O4Si — CID 171485384

About (3R)-1-[8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[[1-(piperazin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol

(3R)-1-[8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[[1-(piperazin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol (PubChem CID 171485384) has the molecular formula C45H60F2N6O4Si and a molecular weight of 815.10 g/mol. Its IUPAC name is (3R)-1-[8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[[1-(piperazin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol.

Molecular Properties

• Compound Name: (3R)-1-[8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[[1-(piperazin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
• PubChem CID: 171485384
• Molecular Formula: C45H60F2N6O4Si
• Molecular Weight: 815.10 g/mol
• Exact Mass: 814.44
• IUPAC Name: (3R)-1-[8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[[1-(piperazin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
• SMILES: COCOc1cc(-c2ncc3c(N4CCC[C@@](C)(O)C4)nc(OCC4(CN5CCNCC5)CC4)nc3c2F)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c(F)ccc2c1
• InChI: InChI=1S/C45H60F2N6O4Si/c1-29(2)58(30(3)4,31(5)6)21-12-34-37(46)11-10-32-22-33(57-28-55-8)23-35(38(32)34)40-39(47)41-36(24-49-40)42(53-18-9-13-44(7,54)25-53)51-43(50-41)56-27-45(14-15-45)26-52-19-16-48-17-20-52/h10-11,22-24,29-31,48,54H,9,13-20,25-28H2,1-8H3/t44-/m1/s1
• InChIKey: FPXGZNGNEDDMTO-USYZEHPZSA-N
• XLogP: 8.09
• TPSA: 105.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.10
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[[1-(piperazin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?

The IUPAC name of (3R)-1-[8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[[1-(piperazin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol (CID 171485384) is (3R)-1-[8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[[1-(piperazin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol.

What is the SMILES notation for (3R)-1-[8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[[1-(piperazin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?

The canonical SMILES for (3R)-1-[8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[[1-(piperazin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol is COCOc1cc(-c2ncc3c(N4CCC[C@@](C)(O)C4)nc(OCC4(CN5CCNCC5)CC4)nc3c2F)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c(F)ccc2c1.

What is the InChIKey of (3R)-1-[8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[[1-(piperazin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?

The InChIKey is FPXGZNGNEDDMTO-USYZEHPZSA-N. The full InChI is InChI=1S/C45H60F2N6O4Si/c1-29(2)58(30(3)4,31(5)6)21-12-34-37(46)11-10-32-22-33(57-28-55-8)23-35(38(32)34)40-39(47)41-36(24-49-40)42(53-18-9-13-44(7,54)25-53)51-43(50-41)56-27-45(14-15-45)26-52-19-16-48-17-20-52/h10-11,22-24,29-31,48,54H,9,13-20,25-28H2,1-8H3/t44-/m1/s1.

What are the key properties of (3R)-1-[8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[[1-(piperazin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?

(3R)-1-[8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[[1-(piperazin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol has a molecular weight of 815.10 g/mol, XLogP of 8.09, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[[1-(piperazin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol is sourced from PubChem (CID 171485384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).