4-(5-amino-6-benzylpyrazin-2-yl)phenol;8-benzyl-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-ol;3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1,1-dimethoxypropan-2-one;hydrate

C60H66N6O9Si — CID 158833711

IUPAC4-(5-amino-6-benzylpyrazin-2-yl)phenol;8-benzyl-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-ol;3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1,1-dimethoxypropan-2-one;hydrate
SMILESCOC(OC)C(=O)Cc1ccc(O[Si](C)(C)C(C)(C)C)cc1.Nc1ncc(-c2ccc(O)cc2)nc1Cc1ccccc1.O.Oc1ccc(Cc2nc3c(Cc4ccccc4)nc(-c4ccc(O)cc4)cn3c2O)cc1
InChIInChI=1S/C26H21N3O3.C17H15N3O.C17H28O4Si.H2O/c30-20-10-6-18(7-11-20)15-23-26(32)29-16-24(19-8-12-21(31)13-9-19)27-22(25(29)28-23)14-17-4-2-1-3-5-17;18-17-15(10-12-4-2-1-3-5-12)20-16(11-19-17)13-6-8-14(21)9-7-13;1-17(2,3)22(6,7)21-14-10-8-13(9-11-14)12-15(18)16(19-4)20-5;/h1-13,16,30-32H,14-15H2;1-9,11,21H,10H2,(H2,18,19);8-11,16H,12H2,1-7H3;1H2
InChIKeyYDKQJORYFKWXTJ-UHFFFAOYSA-N
MW1043.31 g/mol
LogP10.69
Rot. Bonds15

About 4-(5-amino-6-benzylpyrazin-2-yl)phenol;8-benzyl-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-ol;3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1,1-dimethoxypropan-2-one;hydrate

4-(5-amino-6-benzylpyrazin-2-yl)phenol;8-benzyl-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-ol;3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1,1-dimethoxypropan-2-one;hydrate (PubChem CID 158833711) has the molecular formula C60H66N6O9Si and a molecular weight of 1043.31 g/mol. Its IUPAC name is 4-(5-amino-6-benzylpyrazin-2-yl)phenol;8-benzyl-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-ol;3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1,1-dimethoxypropan-2-one;hydrate.

Molecular Properties

Compound Name4-(5-amino-6-benzylpyrazin-2-yl)phenol;8-benzyl-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-ol;3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1,1-dimethoxypropan-2-one;hydrate
PubChem CID158833711
Molecular FormulaC60H66N6O9Si
Molecular Weight1043.31 g/mol
Exact Mass1042.47
IUPAC Name4-(5-amino-6-benzylpyrazin-2-yl)phenol;8-benzyl-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-ol;3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1,1-dimethoxypropan-2-one;hydrate
SMILESCOC(OC)C(=O)Cc1ccc(O[Si](C)(C)C(C)(C)C)cc1.Nc1ncc(-c2ccc(O)cc2)nc1Cc1ccccc1.O.Oc1ccc(Cc2nc3c(Cc4ccccc4)nc(-c4ccc(O)cc4)cn3c2O)cc1
InChIInChI=1S/C26H21N3O3.C17H15N3O.C17H28O4Si.H2O/c30-20-10-6-18(7-11-20)15-23-26(32)29-16-24(19-8-12-21(31)13-9-19)27-22(25(29)28-23)14-17-4-2-1-3-5-17;18-17-15(10-12-4-2-1-3-5-12)20-16(11-19-17)13-6-8-14(21)9-7-13;1-17(2,3)22(6,7)21-14-10-8-13(9-11-14)12-15(18)16(19-4)20-5;/h1-13,16,30-32H,14-15H2;1-9,11,21H,10H2,(H2,18,19);8-11,16H,12H2,1-7H3;1H2
InChIKeyYDKQJORYFKWXTJ-UHFFFAOYSA-N
XLogP10.69
TPSA239.17 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001043.31
LogP ≤ 510.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-6-benzylpyrazin-2-yl)phenol;8-benzyl-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-ol;3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1,1-dimethoxypropan-2-one;hydrate?
The IUPAC name of 4-(5-amino-6-benzylpyrazin-2-yl)phenol;8-benzyl-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-ol;3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1,1-dimethoxypropan-2-one;hydrate (CID 158833711) is 4-(5-amino-6-benzylpyrazin-2-yl)phenol;8-benzyl-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-ol;3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1,1-dimethoxypropan-2-one;hydrate.
What is the SMILES notation for 4-(5-amino-6-benzylpyrazin-2-yl)phenol;8-benzyl-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-ol;3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1,1-dimethoxypropan-2-one;hydrate?
The canonical SMILES for 4-(5-amino-6-benzylpyrazin-2-yl)phenol;8-benzyl-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-ol;3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1,1-dimethoxypropan-2-one;hydrate is COC(OC)C(=O)Cc1ccc(O[Si](C)(C)C(C)(C)C)cc1.Nc1ncc(-c2ccc(O)cc2)nc1Cc1ccccc1.O.Oc1ccc(Cc2nc3c(Cc4ccccc4)nc(-c4ccc(O)cc4)cn3c2O)cc1.
What is the InChIKey of 4-(5-amino-6-benzylpyrazin-2-yl)phenol;8-benzyl-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-ol;3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1,1-dimethoxypropan-2-one;hydrate?
The InChIKey is YDKQJORYFKWXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O3.C17H15N3O.C17H28O4Si.H2O/c30-20-10-6-18(7-11-20)15-23-26(32)29-16-24(19-8-12-21(31)13-9-19)27-22(25(29)28-23)14-17-4-2-1-3-5-17;18-17-15(10-12-4-2-1-3-5-12)20-16(11-19-17)13-6-8-14(21)9-7-13;1-17(2,3)22(6,7)21-14-10-8-13(9-11-14)12-15(18)16(19-4)20-5;/h1-13,16,30-32H,14-15H2;1-9,11,21H,10H2,(H2,18,19);8-11,16H,12H2,1-7H3;1H2.
What are the key properties of 4-(5-amino-6-benzylpyrazin-2-yl)phenol;8-benzyl-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-ol;3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1,1-dimethoxypropan-2-one;hydrate?
4-(5-amino-6-benzylpyrazin-2-yl)phenol;8-benzyl-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-ol;3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1,1-dimethoxypropan-2-one;hydrate has a molecular weight of 1043.31 g/mol, XLogP of 10.69, 15 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-amino-6-benzylpyrazin-2-yl)phenol;8-benzyl-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]imidazo[1,2-a]pyrazin-3-ol;3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-1,1-dimethoxypropan-2-one;hydrate is sourced from PubChem (CID 158833711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).