5-amino-7-(4-fluorophenyl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-8-[7-methyl-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C30H33FN8O3Si — CID 160659986

IUPAC5-amino-7-(4-fluorophenyl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-8-[7-methyl-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1ocnc1Cn1nc2c(-c3cc(C)c4c(cnn4COCC[Si](C)(C)C)c3)c(-c3ccc(F)cc3)nc(N)n2c1=O
InChIInChI=1S/C30H33FN8O3Si/c1-18-12-21(13-22-14-34-38(27(18)22)17-41-10-11-43(3,4)5)25-26(20-6-8-23(31)9-7-20)35-29(32)39-28(25)36-37(30(39)40)15-24-19(2)42-16-33-24/h6-9,12-14,16H,10-11,15,17H2,1-5H3,(H2,32,35)
InChIKeyRLNUZKJGQXHZMN-UHFFFAOYSA-N
MW600.73 g/mol
LogP5.26
Rot. Bonds9

About 5-amino-7-(4-fluorophenyl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-8-[7-methyl-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

5-amino-7-(4-fluorophenyl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-8-[7-methyl-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 160659986) has the molecular formula C30H33FN8O3Si and a molecular weight of 600.73 g/mol. Its IUPAC name is 5-amino-7-(4-fluorophenyl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-8-[7-methyl-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5-amino-7-(4-fluorophenyl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-8-[7-methyl-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID160659986
Molecular FormulaC30H33FN8O3Si
Molecular Weight600.73 g/mol
Exact Mass600.24
IUPAC Name5-amino-7-(4-fluorophenyl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-8-[7-methyl-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1ocnc1Cn1nc2c(-c3cc(C)c4c(cnn4COCC[Si](C)(C)C)c3)c(-c3ccc(F)cc3)nc(N)n2c1=O
InChIInChI=1S/C30H33FN8O3Si/c1-18-12-21(13-22-14-34-38(27(18)22)17-41-10-11-43(3,4)5)25-26(20-6-8-23(31)9-7-20)35-29(32)39-28(25)36-37(30(39)40)15-24-19(2)42-16-33-24/h6-9,12-14,16H,10-11,15,17H2,1-5H3,(H2,32,35)
InChIKeyRLNUZKJGQXHZMN-UHFFFAOYSA-N
XLogP5.26
TPSA131.29 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500600.73
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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 5-amino-7-(4-fluorophenyl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-8-[7-methyl-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 5-amino-7-(4-fluorophenyl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-8-[7-methyl-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 160659986) is 5-amino-7-(4-fluorophenyl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-8-[7-methyl-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 5-amino-7-(4-fluorophenyl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-8-[7-methyl-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 5-amino-7-(4-fluorophenyl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-8-[7-methyl-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1ocnc1Cn1nc2c(-c3cc(C)c4c(cnn4COCC[Si](C)(C)C)c3)c(-c3ccc(F)cc3)nc(N)n2c1=O.
What is the InChIKey of 5-amino-7-(4-fluorophenyl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-8-[7-methyl-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is RLNUZKJGQXHZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN8O3Si/c1-18-12-21(13-22-14-34-38(27(18)22)17-41-10-11-43(3,4)5)25-26(20-6-8-23(31)9-7-20)35-29(32)39-28(25)36-37(30(39)40)15-24-19(2)42-16-33-24/h6-9,12-14,16H,10-11,15,17H2,1-5H3,(H2,32,35).
What are the key properties of 5-amino-7-(4-fluorophenyl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-8-[7-methyl-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-amino-7-(4-fluorophenyl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-8-[7-methyl-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 600.73 g/mol, XLogP of 5.26, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-7-(4-fluorophenyl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-8-[7-methyl-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 160659986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).