7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-4-[(2R)-2-methylazetidin-1-yl]-2-methylsulfinylpyrano[4,3-d]pyrimidin-5-one

C35H42FN3O5SSi — CID 171105716

IUPAC7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-4-[(2R)-2-methylazetidin-1-yl]-2-methylsulfinylpyrano[4,3-d]pyrimidin-5-one
SMILESCOCOc1cc(-c2cc3nc(S(C)=O)nc(N4CC[C@H]4C)c3c(=O)o2)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c(F)ccc2c1
InChIInChI=1S/C35H42FN3O5SSi/c1-20(2)46(21(3)4,22(5)6)15-13-26-28(36)11-10-24-16-25(43-19-42-8)17-27(31(24)26)30-18-29-32(34(40)44-30)33(39-14-12-23(39)7)38-35(37-29)45(9)41/h10-11,16-18,20-23H,12,14,19H2,1-9H3/t23-,45?/m1/s1
InChIKeyRBCHGXJCTDQKKH-SEVWOPFUSA-N
MW663.89 g/mol
LogP7.43
Rot. Bonds9

About 7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-4-[(2R)-2-methylazetidin-1-yl]-2-methylsulfinylpyrano[4,3-d]pyrimidin-5-one

7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-4-[(2R)-2-methylazetidin-1-yl]-2-methylsulfinylpyrano[4,3-d]pyrimidin-5-one (PubChem CID 171105716) has the molecular formula C35H42FN3O5SSi and a molecular weight of 663.89 g/mol. Its IUPAC name is 7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-4-[(2R)-2-methylazetidin-1-yl]-2-methylsulfinylpyrano[4,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-4-[(2R)-2-methylazetidin-1-yl]-2-methylsulfinylpyrano[4,3-d]pyrimidin-5-one
PubChem CID171105716
Molecular FormulaC35H42FN3O5SSi
Molecular Weight663.89 g/mol
Exact Mass663.26
IUPAC Name7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-4-[(2R)-2-methylazetidin-1-yl]-2-methylsulfinylpyrano[4,3-d]pyrimidin-5-one
SMILESCOCOc1cc(-c2cc3nc(S(C)=O)nc(N4CC[C@H]4C)c3c(=O)o2)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c(F)ccc2c1
InChIInChI=1S/C35H42FN3O5SSi/c1-20(2)46(21(3)4,22(5)6)15-13-26-28(36)11-10-24-16-25(43-19-42-8)17-27(31(24)26)30-18-29-32(34(40)44-30)33(39-14-12-23(39)7)38-35(37-29)45(9)41/h10-11,16-18,20-23H,12,14,19H2,1-9H3/t23-,45?/m1/s1
InChIKeyRBCHGXJCTDQKKH-SEVWOPFUSA-N
XLogP7.43
TPSA94.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.89
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of 7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-4-[(2R)-2-methylazetidin-1-yl]-2-methylsulfinylpyrano[4,3-d]pyrimidin-5-one?
The IUPAC name of 7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-4-[(2R)-2-methylazetidin-1-yl]-2-methylsulfinylpyrano[4,3-d]pyrimidin-5-one (CID 171105716) is 7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-4-[(2R)-2-methylazetidin-1-yl]-2-methylsulfinylpyrano[4,3-d]pyrimidin-5-one.
What is the SMILES notation for 7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-4-[(2R)-2-methylazetidin-1-yl]-2-methylsulfinylpyrano[4,3-d]pyrimidin-5-one?
The canonical SMILES for 7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-4-[(2R)-2-methylazetidin-1-yl]-2-methylsulfinylpyrano[4,3-d]pyrimidin-5-one is COCOc1cc(-c2cc3nc(S(C)=O)nc(N4CC[C@H]4C)c3c(=O)o2)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c(F)ccc2c1.
What is the InChIKey of 7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-4-[(2R)-2-methylazetidin-1-yl]-2-methylsulfinylpyrano[4,3-d]pyrimidin-5-one?
The InChIKey is RBCHGXJCTDQKKH-SEVWOPFUSA-N. The full InChI is InChI=1S/C35H42FN3O5SSi/c1-20(2)46(21(3)4,22(5)6)15-13-26-28(36)11-10-24-16-25(43-19-42-8)17-27(31(24)26)30-18-29-32(34(40)44-30)33(39-14-12-23(39)7)38-35(37-29)45(9)41/h10-11,16-18,20-23H,12,14,19H2,1-9H3/t23-,45?/m1/s1.
What are the key properties of 7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-4-[(2R)-2-methylazetidin-1-yl]-2-methylsulfinylpyrano[4,3-d]pyrimidin-5-one?
7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-4-[(2R)-2-methylazetidin-1-yl]-2-methylsulfinylpyrano[4,3-d]pyrimidin-5-one has a molecular weight of 663.89 g/mol, XLogP of 7.43, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-4-[(2R)-2-methylazetidin-1-yl]-2-methylsulfinylpyrano[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 171105716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).