[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methoxycarbonylazanide;carbanide;cerium(4+)

C27H42CeN6O3Si — CID 166003813

IUPAC[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methoxycarbonylazanide;carbanide;cerium(4+)
SMILESCn1cc(Nc2nccc(-c3ccc(COC([NH-])=O)c(CCO[Si](C)(C)C(C)(C)C)c3)n2)cn1.[CH3-].[CH3-].[CH3-].[Ce+4]
InChIInChI=1S/C24H34N6O3Si.3CH3.Ce/c1-24(2,3)34(5,6)33-12-10-17-13-18(7-8-19(17)16-32-22(25)31)21-9-11-26-23(29-21)28-20-14-27-30(4)15-20;;;;/h7-9,11,13-15H,10,12,16H2,1-6H3,(H3,25,26,28,29,31);3*1H3;/q;3*-1;+4/p-1
InChIKeyQBOLGSXXWLUORH-UHFFFAOYSA-M
MW666.87 g/mol
LogP7.22
Rot. Bonds9

About [2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methoxycarbonylazanide;carbanide;cerium(4+)

[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methoxycarbonylazanide;carbanide;cerium(4+) (PubChem CID 166003813) has the molecular formula C27H42CeN6O3Si and a molecular weight of 666.87 g/mol. Its IUPAC name is [2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methoxycarbonylazanide;carbanide;cerium(4+).

Molecular Properties

Compound Name[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methoxycarbonylazanide;carbanide;cerium(4+)
PubChem CID166003813
Molecular FormulaC27H42CeN6O3Si
Molecular Weight666.87 g/mol
Exact Mass666.21
IUPAC Name[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methoxycarbonylazanide;carbanide;cerium(4+)
SMILESCn1cc(Nc2nccc(-c3ccc(COC([NH-])=O)c(CCO[Si](C)(C)C(C)(C)C)c3)n2)cn1.[CH3-].[CH3-].[CH3-].[Ce+4]
InChIInChI=1S/C24H34N6O3Si.3CH3.Ce/c1-24(2,3)34(5,6)33-12-10-17-13-18(7-8-19(17)16-32-22(25)31)21-9-11-26-23(29-21)28-20-14-27-30(4)15-20;;;;/h7-9,11,13-15H,10,12,16H2,1-6H3,(H3,25,26,28,29,31);3*1H3;/q;3*-1;+4/p-1
InChIKeyQBOLGSXXWLUORH-UHFFFAOYSA-M
XLogP7.22
TPSA114.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.87
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methoxycarbonylazanide;carbanide;cerium(4+)?
The IUPAC name of [2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methoxycarbonylazanide;carbanide;cerium(4+) (CID 166003813) is [2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methoxycarbonylazanide;carbanide;cerium(4+).
What is the SMILES notation for [2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methoxycarbonylazanide;carbanide;cerium(4+)?
The canonical SMILES for [2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methoxycarbonylazanide;carbanide;cerium(4+) is Cn1cc(Nc2nccc(-c3ccc(COC([NH-])=O)c(CCO[Si](C)(C)C(C)(C)C)c3)n2)cn1.[CH3-].[CH3-].[CH3-].[Ce+4].
What is the InChIKey of [2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methoxycarbonylazanide;carbanide;cerium(4+)?
The InChIKey is QBOLGSXXWLUORH-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H34N6O3Si.3CH3.Ce/c1-24(2,3)34(5,6)33-12-10-17-13-18(7-8-19(17)16-32-22(25)31)21-9-11-26-23(29-21)28-20-14-27-30(4)15-20;;;;/h7-9,11,13-15H,10,12,16H2,1-6H3,(H3,25,26,28,29,31);3*1H3;/q;3*-1;+4/p-1.
What are the key properties of [2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methoxycarbonylazanide;carbanide;cerium(4+)?
[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methoxycarbonylazanide;carbanide;cerium(4+) has a molecular weight of 666.87 g/mol, XLogP of 7.22, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methoxycarbonylazanide;carbanide;cerium(4+) is sourced from PubChem (CID 166003813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).