CID 167685941

C100H111BN24NaO24S4 — CID 167685941

IUPAC—
SMILESCCCCOC1CC(S(=O)(=O)Nc2cnc3nc(-c4cccc(OCC)n4)n(-c4c(OC)cccc4OC)c3n2)C1.CCOc1cccc(-c2nc3ncc(NS(=O)(=O)C4CC(=O)C4)nc3n2-c2c(OC)cccc2OC)n1.CCOc1cccc(-c2nc3ncc(NS(=O)(=O)C4CC(O)C4)nc3n2-c2c(OC)cccc2OC)n1.CCOc1cccc(-c2nc3ncc(NS(=O)(=O)C4CC(O)C4)nc3n2-c2c(OC)cccc2OC)n1.[B].[H-].[Na+]
InChIInChI=1S/C28H34N6O6S.2C24H26N6O6S.C24H24N6O6S.B.Na.H/c1-5-7-14-40-18-15-19(16-18)41(35,36)33-23-17-29-26-28(31-23)34(25-21(37-3)11-9-12-22(25)38-4)27(32-26)20-10-8-13-24(30-20)39-6-2;3*1-4-36-20-10-5-7-16(26-20)23-28-22-24(30(23)21-17(34-2)8-6-9-18(21)35-3)27-19(13-25-22)29-37(32,33)15-11-14(31)12-15;;;/h8-13,17-19H,5-7,14-16H2,1-4H3,(H,31,33);2*5-10,13-15,31H,4,11-12H2,1-3H3,(H,27,29);5-10,13,15H,4,11-12H2,1-3H3,(H,27,29);;;/q;;;;;+1;-1
InChIKeyDUXLGSAZXOYUPN-UHFFFAOYSA-N
MW2195.20 g/mol
LogP9.00
Rot. Bonds40

About CID 167685941

CID 167685941 (PubChem CID 167685941) has the molecular formula C100H111BN24NaO24S4 and a molecular weight of 2195.20 g/mol.

Molecular Properties

Compound NameCID 167685941
PubChem CID167685941
Molecular FormulaC100H111BN24NaO24S4
Molecular Weight2195.20 g/mol
Exact Mass2193.71
IUPAC Name—
SMILESCCCCOC1CC(S(=O)(=O)Nc2cnc3nc(-c4cccc(OCC)n4)n(-c4c(OC)cccc4OC)c3n2)C1.CCOc1cccc(-c2nc3ncc(NS(=O)(=O)C4CC(=O)C4)nc3n2-c2c(OC)cccc2OC)n1.CCOc1cccc(-c2nc3ncc(NS(=O)(=O)C4CC(O)C4)nc3n2-c2c(OC)cccc2OC)n1.CCOc1cccc(-c2nc3ncc(NS(=O)(=O)C4CC(O)C4)nc3n2-c2c(OC)cccc2OC)n1.[B].[H-].[Na+]
InChIInChI=1S/C28H34N6O6S.2C24H26N6O6S.C24H24N6O6S.B.Na.H/c1-5-7-14-40-18-15-19(16-18)41(35,36)33-23-17-29-26-28(31-23)34(25-21(37-3)11-9-12-22(25)38-4)27(32-26)20-10-8-13-24(30-20)39-6-2;3*1-4-36-20-10-5-7-16(26-20)23-28-22-24(30(23)21-17(34-2)8-6-9-18(21)35-3)27-19(13-25-22)29-37(32,33)15-11-14(31)12-15;;;/h8-13,17-19H,5-7,14-16H2,1-4H3,(H,31,33);2*5-10,13-15,31H,4,11-12H2,1-3H3,(H,27,29);5-10,13,15H,4,11-12H2,1-3H3,(H,27,29);;;/q;;;;;+1;-1
InChIKeyDUXLGSAZXOYUPN-UHFFFAOYSA-N
XLogP9.00
TPSA588.16 Ų
H-Bond Donors6
H-Bond Acceptors44
Rotatable Bonds40
Heavy Atoms154
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002195.20
LogP ≤ 59.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1044

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

1-cyclopropyl-N-[3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-5-yl]methanesulfonamide
CID 146509396
N-[3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-5-yl]-4-hydroxypyridin-1-ium-1-sulfonamide
CID 166002238
2-benzyl-4-[[3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-5-yl]sulfamoylmethyl]piperidine-1-carboxylic acid
CID 146463222
3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-N-pyrimidin-2-ylsulfanylimidazo[4,5-b]pyrazin-5-amine
CID 146509286
benzyl 4-[[3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-5-yl]sulfamoylmethyl]piperidine-1-carboxylate
CID 146463223
3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-N-[(5-fluoro-2-pyridinyl)methylsulfanyl]imidazo[4,5-b]pyrazin-5-amine
CID 146509501
3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-5-[(5-fluoropyrimidin-2-yl)methylsulfonylmethyl]imidazo[4,5-b]pyrazine
CID 165098917
3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-5-[(S)-[(4S)-1-methyl-2-oxopiperidin-4-yl]-(sulfinoamino)methyl]imidazo[4,5-b]pyrazine
CID 174158539
1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-5-amine
CID 146463242
3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-5-[(R)-[(4R)-1-methyl-2-oxopiperidin-4-yl]-(sulfinatoamino)methyl]imidazo[4,5-b]pyrazine
CID 174158536
[5-chloro-3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-6-yl]methanesulfonamide
CID 175806574
1-[[5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-6-yl]amino]sulfanylpiperidin-4-ol
CID 146509350

Frequently Asked Questions

What is the IUPAC name of CID 167685941?
The IUPAC name of CID 167685941 (CID 167685941) is not available.
What is the SMILES notation for CID 167685941?
The canonical SMILES for CID 167685941 is CCCCOC1CC(S(=O)(=O)Nc2cnc3nc(-c4cccc(OCC)n4)n(-c4c(OC)cccc4OC)c3n2)C1.CCOc1cccc(-c2nc3ncc(NS(=O)(=O)C4CC(=O)C4)nc3n2-c2c(OC)cccc2OC)n1.CCOc1cccc(-c2nc3ncc(NS(=O)(=O)C4CC(O)C4)nc3n2-c2c(OC)cccc2OC)n1.CCOc1cccc(-c2nc3ncc(NS(=O)(=O)C4CC(O)C4)nc3n2-c2c(OC)cccc2OC)n1.[B].[H-].[Na+].
What is the InChIKey of CID 167685941?
The InChIKey is DUXLGSAZXOYUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O6S.2C24H26N6O6S.C24H24N6O6S.B.Na.H/c1-5-7-14-40-18-15-19(16-18)41(35,36)33-23-17-29-26-28(31-23)34(25-21(37-3)11-9-12-22(25)38-4)27(32-26)20-10-8-13-24(30-20)39-6-2;3*1-4-36-20-10-5-7-16(26-20)23-28-22-24(30(23)21-17(34-2)8-6-9-18(21)35-3)27-19(13-25-22)29-37(32,33)15-11-14(31)12-15;;;/h8-13,17-19H,5-7,14-16H2,1-4H3,(H,31,33);2*5-10,13-15,31H,4,11-12H2,1-3H3,(H,27,29);5-10,13,15H,4,11-12H2,1-3H3,(H,27,29);;;/q;;;;;+1;-1.
What are the key properties of CID 167685941?
CID 167685941 has a molecular weight of 2195.20 g/mol, XLogP of 9.00, 40 rotatable bonds, 6 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167685941 is sourced from PubChem (CID 167685941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).