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)-λ4-sulfanyl]oxyphenyl]-1,1-diethoxypropan-2-one;hydrate

C62H70N6O9S — CID 161021268

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)-λ4-sulfanyl]oxyphenyl]-1,1-diethoxypropan-2-one;hydrate
SMILESCCOC(OCC)C(=O)Cc1ccc(OS(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.C19H32O4S.C17H15N3O.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;1-8-21-18(22-9-2)17(20)14-15-10-12-16(13-11-15)23-24(6,7)19(3,4)5;18-17-15(10-12-4-2-1-3-5-12)20-16(11-19-17)13-6-8-14(21)9-7-13;/h1-13,16,30-32H,14-15H2;10-13,18H,8-9,14H2,1-7H3;1-9,11,21H,10H2,(H2,18,19);1H2
InChIKeyJXAQXJOFTLPNPG-UHFFFAOYSA-N
MW1075.34 g/mol
LogP11.25
Rot. Bonds17

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)-λ4-sulfanyl]oxyphenyl]-1,1-diethoxypropan-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)-λ4-sulfanyl]oxyphenyl]-1,1-diethoxypropan-2-one;hydrate (PubChem CID 161021268) has the molecular formula C62H70N6O9S and a molecular weight of 1075.34 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)-λ4-sulfanyl]oxyphenyl]-1,1-diethoxypropan-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)-λ4-sulfanyl]oxyphenyl]-1,1-diethoxypropan-2-one;hydrate
PubChem CID161021268
Molecular FormulaC62H70N6O9S
Molecular Weight1075.34 g/mol
Exact Mass1074.49
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)-λ4-sulfanyl]oxyphenyl]-1,1-diethoxypropan-2-one;hydrate
SMILESCCOC(OCC)C(=O)Cc1ccc(OS(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.C19H32O4S.C17H15N3O.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;1-8-21-18(22-9-2)17(20)14-15-10-12-16(13-11-15)23-24(6,7)19(3,4)5;18-17-15(10-12-4-2-1-3-5-12)20-16(11-19-17)13-6-8-14(21)9-7-13;/h1-13,16,30-32H,14-15H2;10-13,18H,8-9,14H2,1-7H3;1-9,11,21H,10H2,(H2,18,19);1H2
InChIKeyJXAQXJOFTLPNPG-UHFFFAOYSA-N
XLogP11.25
TPSA239.17 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001075.34
LogP ≤ 511.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'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)-λ4-sulfanyl]oxyphenyl]-1,1-diethoxypropan-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)-λ4-sulfanyl]oxyphenyl]-1,1-diethoxypropan-2-one;hydrate (CID 161021268) 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)-λ4-sulfanyl]oxyphenyl]-1,1-diethoxypropan-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)-λ4-sulfanyl]oxyphenyl]-1,1-diethoxypropan-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)-λ4-sulfanyl]oxyphenyl]-1,1-diethoxypropan-2-one;hydrate is CCOC(OCC)C(=O)Cc1ccc(OS(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)-λ4-sulfanyl]oxyphenyl]-1,1-diethoxypropan-2-one;hydrate?
The InChIKey is JXAQXJOFTLPNPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O3.C19H32O4S.C17H15N3O.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;1-8-21-18(22-9-2)17(20)14-15-10-12-16(13-11-15)23-24(6,7)19(3,4)5;18-17-15(10-12-4-2-1-3-5-12)20-16(11-19-17)13-6-8-14(21)9-7-13;/h1-13,16,30-32H,14-15H2;10-13,18H,8-9,14H2,1-7H3;1-9,11,21H,10H2,(H2,18,19);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)-λ4-sulfanyl]oxyphenyl]-1,1-diethoxypropan-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)-λ4-sulfanyl]oxyphenyl]-1,1-diethoxypropan-2-one;hydrate has a molecular weight of 1075.34 g/mol, XLogP of 11.25, 17 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)-λ4-sulfanyl]oxyphenyl]-1,1-diethoxypropan-2-one;hydrate is sourced from PubChem (CID 161021268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).