benzyl 4-[[3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-5-yl]methylsulfonylmethyl]piperidine-1-carboxylate

C35H38N6O7S — CID 165098821

IUPACbenzyl 4-[[3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-5-yl]methylsulfonylmethyl]piperidine-1-carboxylate
SMILESCCOc1cccc(-c2nc3ncc(CS(=O)(=O)CC4CCN(C(=O)OCc5ccccc5)CC4)nc3n2-c2c(OC)cccc2OC)n1
InChIInChI=1S/C35H38N6O7S/c1-4-47-30-15-8-12-27(38-30)33-39-32-34(41(33)31-28(45-2)13-9-14-29(31)46-3)37-26(20-36-32)23-49(43,44)22-25-16-18-40(19-17-25)35(42)48-21-24-10-6-5-7-11-24/h5-15,20,25H,4,16-19,21-23H2,1-3H3
InChIKeyXYZXHIKNZLDENW-UHFFFAOYSA-N
MW686.79 g/mol
LogP5.26
Rot. Bonds12

About benzyl 4-[[3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-5-yl]methylsulfonylmethyl]piperidine-1-carboxylate

benzyl 4-[[3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-5-yl]methylsulfonylmethyl]piperidine-1-carboxylate (PubChem CID 165098821) has the molecular formula C35H38N6O7S and a molecular weight of 686.79 g/mol. Its IUPAC name is benzyl 4-[[3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-5-yl]methylsulfonylmethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-5-yl]methylsulfonylmethyl]piperidine-1-carboxylate
PubChem CID165098821
Molecular FormulaC35H38N6O7S
Molecular Weight686.79 g/mol
Exact Mass686.25
IUPAC Namebenzyl 4-[[3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-5-yl]methylsulfonylmethyl]piperidine-1-carboxylate
SMILESCCOc1cccc(-c2nc3ncc(CS(=O)(=O)CC4CCN(C(=O)OCc5ccccc5)CC4)nc3n2-c2c(OC)cccc2OC)n1
InChIInChI=1S/C35H38N6O7S/c1-4-47-30-15-8-12-27(38-30)33-39-32-34(41(33)31-28(45-2)13-9-14-29(31)46-3)37-26(20-36-32)23-49(43,44)22-25-16-18-40(19-17-25)35(42)48-21-24-10-6-5-7-11-24/h5-15,20,25H,4,16-19,21-23H2,1-3H3
InChIKeyXYZXHIKNZLDENW-UHFFFAOYSA-N
XLogP5.26
TPSA147.86 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500686.79
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Related Compounds

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-(2,4-dimethoxy-3-pyridinyl)-2-(6-ethoxy-2-pyridinyl)-5-(methylsulfonylmethyl)imidazo[4,5-b]pyrazine
CID 165002009
5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-6-[(4-fluorophenyl)methylsulfonylmethyl]imidazo[4,5-b]pyrazine
CID 164968634
3-(cyclopropylsulfonylmethyl)-5-(2,6-dimethoxyphenyl)-6-(6-ethoxy-2-pyridinyl)imidazo[4,5-c]pyridazine
CID 165060125
3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)-N-pyrimidin-2-ylsulfanylimidazo[4,5-b]pyrazin-5-amine
CID 146509286
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
benzyl 4-(2-benzylsulfonylethyl)piperidine-1-carboxylate
CID 171485073
benzyl 4-(hydroxymethyl)piperidine-1-carboxylate;methanesulfonic acid
CID 86749923
4-(2,6-dimethoxyphenyl)-5-(6-ethoxy-2-pyridinyl)-N-(1-phenylpropan-2-ylsulfonyl)-1,2,4-triazole-3-carboxamide
CID 149448267
N-[5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-6-yl]-5-fluoropyridine-2-sulfinamide
CID 146509427
2-[5-chloro-1-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-6-yl]-4-(difluoromethyl)benzenesulfonamide
CID 175729155
4-(2,6-dimethoxyphenyl)-5-(6-ethoxy-2-pyridinyl)-N-(pyridin-3-ylmethylsulfonyl)-1,2,4-triazole-3-carboxamide
CID 153339204

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-5-yl]methylsulfonylmethyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[[3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-5-yl]methylsulfonylmethyl]piperidine-1-carboxylate (CID 165098821) is benzyl 4-[[3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-5-yl]methylsulfonylmethyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[[3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-5-yl]methylsulfonylmethyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[[3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-5-yl]methylsulfonylmethyl]piperidine-1-carboxylate is CCOc1cccc(-c2nc3ncc(CS(=O)(=O)CC4CCN(C(=O)OCc5ccccc5)CC4)nc3n2-c2c(OC)cccc2OC)n1.
What is the InChIKey of benzyl 4-[[3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-5-yl]methylsulfonylmethyl]piperidine-1-carboxylate?
The InChIKey is XYZXHIKNZLDENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N6O7S/c1-4-47-30-15-8-12-27(38-30)33-39-32-34(41(33)31-28(45-2)13-9-14-29(31)46-3)37-26(20-36-32)23-49(43,44)22-25-16-18-40(19-17-25)35(42)48-21-24-10-6-5-7-11-24/h5-15,20,25H,4,16-19,21-23H2,1-3H3.
What are the key properties of benzyl 4-[[3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-5-yl]methylsulfonylmethyl]piperidine-1-carboxylate?
benzyl 4-[[3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-5-yl]methylsulfonylmethyl]piperidine-1-carboxylate has a molecular weight of 686.79 g/mol, XLogP of 5.26, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[3-(2,6-dimethoxyphenyl)-2-(6-ethoxy-2-pyridinyl)imidazo[4,5-b]pyrazin-5-yl]methylsulfonylmethyl]piperidine-1-carboxylate is sourced from PubChem (CID 165098821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).