2-[[3-bromo-5-[4-(2,2-difluorocyclopropyl)-6-methoxypyrimidin-5-yl]pyrazolo[4,3-d]pyrimidin-2-yl]methoxy]ethyl-trimethylsilane

C19H23BrF2N6O2Si — CID 164881405

IUPAC2-[[3-bromo-5-[4-(2,2-difluorocyclopropyl)-6-methoxypyrimidin-5-yl]pyrazolo[4,3-d]pyrimidin-2-yl]methoxy]ethyl-trimethylsilane
SMILESCOc1ncnc(C2CC2(F)F)c1-c1ncc2nn(COCC[Si](C)(C)C)c(Br)c2n1
InChIInChI=1S/C19H23BrF2N6O2Si/c1-29-18-13(14(24-9-25-18)11-7-19(11,21)22)17-23-8-12-15(26-17)16(20)28(27-12)10-30-5-6-31(2,3)4/h8-9,11H,5-7,10H2,1-4H3
InChIKeyYHVKCRWYECXOKO-UHFFFAOYSA-N
MW513.42 g/mol
LogP4.49
Rot. Bonds8

About 2-[[3-bromo-5-[4-(2,2-difluorocyclopropyl)-6-methoxypyrimidin-5-yl]pyrazolo[4,3-d]pyrimidin-2-yl]methoxy]ethyl-trimethylsilane

2-[[3-bromo-5-[4-(2,2-difluorocyclopropyl)-6-methoxypyrimidin-5-yl]pyrazolo[4,3-d]pyrimidin-2-yl]methoxy]ethyl-trimethylsilane (PubChem CID 164881405) has the molecular formula C19H23BrF2N6O2Si and a molecular weight of 513.42 g/mol. Its IUPAC name is 2-[[3-bromo-5-[4-(2,2-difluorocyclopropyl)-6-methoxypyrimidin-5-yl]pyrazolo[4,3-d]pyrimidin-2-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[3-bromo-5-[4-(2,2-difluorocyclopropyl)-6-methoxypyrimidin-5-yl]pyrazolo[4,3-d]pyrimidin-2-yl]methoxy]ethyl-trimethylsilane
PubChem CID164881405
Molecular FormulaC19H23BrF2N6O2Si
Molecular Weight513.42 g/mol
Exact Mass512.08
IUPAC Name2-[[3-bromo-5-[4-(2,2-difluorocyclopropyl)-6-methoxypyrimidin-5-yl]pyrazolo[4,3-d]pyrimidin-2-yl]methoxy]ethyl-trimethylsilane
SMILESCOc1ncnc(C2CC2(F)F)c1-c1ncc2nn(COCC[Si](C)(C)C)c(Br)c2n1
InChIInChI=1S/C19H23BrF2N6O2Si/c1-29-18-13(14(24-9-25-18)11-7-19(11,21)22)17-23-8-12-15(26-17)16(20)28(27-12)10-30-5-6-31(2,3)4/h8-9,11H,5-7,10H2,1-4H3
InChIKeyYHVKCRWYECXOKO-UHFFFAOYSA-N
XLogP4.49
TPSA87.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.42
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-bromo-5-[4-(2,2-difluorocyclopropyl)-6-methoxypyrimidin-5-yl]pyrazolo[4,3-d]pyrimidin-2-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[3-bromo-5-[4-(2,2-difluorocyclopropyl)-6-methoxypyrimidin-5-yl]pyrazolo[4,3-d]pyrimidin-2-yl]methoxy]ethyl-trimethylsilane (CID 164881405) is 2-[[3-bromo-5-[4-(2,2-difluorocyclopropyl)-6-methoxypyrimidin-5-yl]pyrazolo[4,3-d]pyrimidin-2-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[3-bromo-5-[4-(2,2-difluorocyclopropyl)-6-methoxypyrimidin-5-yl]pyrazolo[4,3-d]pyrimidin-2-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[3-bromo-5-[4-(2,2-difluorocyclopropyl)-6-methoxypyrimidin-5-yl]pyrazolo[4,3-d]pyrimidin-2-yl]methoxy]ethyl-trimethylsilane is COc1ncnc(C2CC2(F)F)c1-c1ncc2nn(COCC[Si](C)(C)C)c(Br)c2n1.
What is the InChIKey of 2-[[3-bromo-5-[4-(2,2-difluorocyclopropyl)-6-methoxypyrimidin-5-yl]pyrazolo[4,3-d]pyrimidin-2-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is YHVKCRWYECXOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrF2N6O2Si/c1-29-18-13(14(24-9-25-18)11-7-19(11,21)22)17-23-8-12-15(26-17)16(20)28(27-12)10-30-5-6-31(2,3)4/h8-9,11H,5-7,10H2,1-4H3.
What are the key properties of 2-[[3-bromo-5-[4-(2,2-difluorocyclopropyl)-6-methoxypyrimidin-5-yl]pyrazolo[4,3-d]pyrimidin-2-yl]methoxy]ethyl-trimethylsilane?
2-[[3-bromo-5-[4-(2,2-difluorocyclopropyl)-6-methoxypyrimidin-5-yl]pyrazolo[4,3-d]pyrimidin-2-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 513.42 g/mol, XLogP of 4.49, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-bromo-5-[4-(2,2-difluorocyclopropyl)-6-methoxypyrimidin-5-yl]pyrazolo[4,3-d]pyrimidin-2-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 164881405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).