2-[[2-[(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-6-[2-fluoro-4-(trifluoromethyl)phenyl]purin-9-yl]methoxy]ethyl-trimethylsilane

C29H35F4N7O2Si — CID 172592958

IUPAC2-[[2-[(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-6-[2-fluoro-4-(trifluoromethyl)phenyl]purin-9-yl]methoxy]ethyl-trimethylsilane
SMILESC[C@@H]1CN(c2nc(-c3ccc(C(F)(F)F)cc3F)c3ncn(COCC[Si](C)(C)C)c3n2)C[C@H](c2cnn(C3CC3)c2)O1
InChIInChI=1S/C29H35F4N7O2Si/c1-18-13-38(15-24(42-18)19-12-35-40(14-19)21-6-7-21)28-36-25(22-8-5-20(11-23(22)30)29(31,32)33)26-27(37-28)39(16-34-26)17-41-9-10-43(2,3)4/h5,8,11-12,14,16,18,21,24H,6-7,9-10,13,15,17H2,1-4H3/t18-,24-/m1/s1
InChIKeyQEOFUFQGDXRCMX-HOYKHHGWSA-N
MW617.72 g/mol
LogP6.46
Rot. Bonds9

About 2-[[2-[(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-6-[2-fluoro-4-(trifluoromethyl)phenyl]purin-9-yl]methoxy]ethyl-trimethylsilane

2-[[2-[(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-6-[2-fluoro-4-(trifluoromethyl)phenyl]purin-9-yl]methoxy]ethyl-trimethylsilane (PubChem CID 172592958) has the molecular formula C29H35F4N7O2Si and a molecular weight of 617.72 g/mol. Its IUPAC name is 2-[[2-[(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-6-[2-fluoro-4-(trifluoromethyl)phenyl]purin-9-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[2-[(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-6-[2-fluoro-4-(trifluoromethyl)phenyl]purin-9-yl]methoxy]ethyl-trimethylsilane
PubChem CID172592958
Molecular FormulaC29H35F4N7O2Si
Molecular Weight617.72 g/mol
Exact Mass617.26
IUPAC Name2-[[2-[(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-6-[2-fluoro-4-(trifluoromethyl)phenyl]purin-9-yl]methoxy]ethyl-trimethylsilane
SMILESC[C@@H]1CN(c2nc(-c3ccc(C(F)(F)F)cc3F)c3ncn(COCC[Si](C)(C)C)c3n2)C[C@H](c2cnn(C3CC3)c2)O1
InChIInChI=1S/C29H35F4N7O2Si/c1-18-13-38(15-24(42-18)19-12-35-40(14-19)21-6-7-21)28-36-25(22-8-5-20(11-23(22)30)29(31,32)33)26-27(37-28)39(16-34-26)17-41-9-10-43(2,3)4/h5,8,11-12,14,16,18,21,24H,6-7,9-10,13,15,17H2,1-4H3/t18-,24-/m1/s1
InChIKeyQEOFUFQGDXRCMX-HOYKHHGWSA-N
XLogP6.46
TPSA83.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.72
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-[[2-[(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-6-[2-fluoro-4-(trifluoromethyl)phenyl]purin-9-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[2-[(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-6-[2-fluoro-4-(trifluoromethyl)phenyl]purin-9-yl]methoxy]ethyl-trimethylsilane (CID 172592958) is 2-[[2-[(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-6-[2-fluoro-4-(trifluoromethyl)phenyl]purin-9-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[2-[(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-6-[2-fluoro-4-(trifluoromethyl)phenyl]purin-9-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[2-[(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-6-[2-fluoro-4-(trifluoromethyl)phenyl]purin-9-yl]methoxy]ethyl-trimethylsilane is C[C@@H]1CN(c2nc(-c3ccc(C(F)(F)F)cc3F)c3ncn(COCC[Si](C)(C)C)c3n2)C[C@H](c2cnn(C3CC3)c2)O1.
What is the InChIKey of 2-[[2-[(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-6-[2-fluoro-4-(trifluoromethyl)phenyl]purin-9-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is QEOFUFQGDXRCMX-HOYKHHGWSA-N. The full InChI is InChI=1S/C29H35F4N7O2Si/c1-18-13-38(15-24(42-18)19-12-35-40(14-19)21-6-7-21)28-36-25(22-8-5-20(11-23(22)30)29(31,32)33)26-27(37-28)39(16-34-26)17-41-9-10-43(2,3)4/h5,8,11-12,14,16,18,21,24H,6-7,9-10,13,15,17H2,1-4H3/t18-,24-/m1/s1.
What are the key properties of 2-[[2-[(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-6-[2-fluoro-4-(trifluoromethyl)phenyl]purin-9-yl]methoxy]ethyl-trimethylsilane?
2-[[2-[(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-6-[2-fluoro-4-(trifluoromethyl)phenyl]purin-9-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 617.72 g/mol, XLogP of 6.46, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2S,6R)-2-(1-cyclopropylpyrazol-4-yl)-6-methylmorpholin-4-yl]-6-[2-fluoro-4-(trifluoromethyl)phenyl]purin-9-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 172592958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).