1-[4-(aminomethyl)phenyl]sulfonyl-3-[2-[4-[2-(ethoxymethyl)-5,7-dimethylimidazo[4,5-b]pyridin-3-yl]phenyl]ethyl]urea

C27H32N6O4S — CID 152732774

IUPAC1-[4-(aminomethyl)phenyl]sulfonyl-3-[2-[4-[2-(ethoxymethyl)-5,7-dimethylimidazo[4,5-b]pyridin-3-yl]phenyl]ethyl]urea
SMILESCCOCc1nc2c(C)cc(C)nc2n1-c1ccc(CCNC(=O)NS(=O)(=O)c2ccc(CN)cc2)cc1
InChIInChI=1S/C27H32N6O4S/c1-4-37-17-24-31-25-18(2)15-19(3)30-26(25)33(24)22-9-5-20(6-10-22)13-14-29-27(34)32-38(35,36)23-11-7-21(16-28)8-12-23/h5-12,15H,4,13-14,16-17,28H2,1-3H3,(H2,29,32,34)
InChIKeyZXYXVSATBUWBQG-UHFFFAOYSA-N
MW536.66 g/mol
LogP3.26
Rot. Bonds10

About 1-[4-(aminomethyl)phenyl]sulfonyl-3-[2-[4-[2-(ethoxymethyl)-5,7-dimethylimidazo[4,5-b]pyridin-3-yl]phenyl]ethyl]urea

1-[4-(aminomethyl)phenyl]sulfonyl-3-[2-[4-[2-(ethoxymethyl)-5,7-dimethylimidazo[4,5-b]pyridin-3-yl]phenyl]ethyl]urea (PubChem CID 152732774) has the molecular formula C27H32N6O4S and a molecular weight of 536.66 g/mol. Its IUPAC name is 1-[4-(aminomethyl)phenyl]sulfonyl-3-[2-[4-[2-(ethoxymethyl)-5,7-dimethylimidazo[4,5-b]pyridin-3-yl]phenyl]ethyl]urea.

Molecular Properties

Compound Name1-[4-(aminomethyl)phenyl]sulfonyl-3-[2-[4-[2-(ethoxymethyl)-5,7-dimethylimidazo[4,5-b]pyridin-3-yl]phenyl]ethyl]urea
PubChem CID152732774
Molecular FormulaC27H32N6O4S
Molecular Weight536.66 g/mol
Exact Mass536.22
IUPAC Name1-[4-(aminomethyl)phenyl]sulfonyl-3-[2-[4-[2-(ethoxymethyl)-5,7-dimethylimidazo[4,5-b]pyridin-3-yl]phenyl]ethyl]urea
SMILESCCOCc1nc2c(C)cc(C)nc2n1-c1ccc(CCNC(=O)NS(=O)(=O)c2ccc(CN)cc2)cc1
InChIInChI=1S/C27H32N6O4S/c1-4-37-17-24-31-25-18(2)15-19(3)30-26(25)33(24)22-9-5-20(6-10-22)13-14-29-27(34)32-38(35,36)23-11-7-21(16-28)8-12-23/h5-12,15H,4,13-14,16-17,28H2,1-3H3,(H2,29,32,34)
InChIKeyZXYXVSATBUWBQG-UHFFFAOYSA-N
XLogP3.26
TPSA141.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.66
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-(aminomethyl)phenyl]sulfonyl-3-[2-[4-(5-chloro-2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)phenyl]ethyl]urea
CID 172814931
N-[5-[2-[4-(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)phenyl]ethylcarbamoylsulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 10187246
1-[2-[4-(5,7-dimethylimidazo[4,5-b]pyridin-3-yl)phenyl]ethyl]-3-(4-methylphenyl)sulfonylurea
CID 142713680
1-[4-(aminomethyl)phenyl]sulfonyl-3-[2-(2-ethyl-5-methylphenyl)ethyl]urea
CID 174454589
CID 159827963
CID 159827963
tert-butyl N-[2-[4-[(3-amino-2,6-dimethyl-4-pyridinyl)methyl]phenyl]ethyl]carbamate;cyano 4-methylbenzenesulfonate;2-[4-(4,6-dimethyl-2-propylimidazo[4,5-c]pyridin-1-yl)phenyl]ethanamine;1-[2-[4-(4,6-dimethyl-2-propylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]-3-(4-methylphenyl)sulfonylurea
CID 157222211
1-[3-[4-amino-2-(ethoxymethyl)-6,7-dimethylimidazo[4,5-c]pyridin-1-yl]propyl]-3-(4-methylphenyl)sulfonylurea
CID 22729809
1-[4-(aminomethyl)phenyl]sulfonyl-3-[2-[4-(4-chloro-2-ethylbenzimidazol-1-yl)phenyl]-2-methylpropyl]urea
CID 151543042
1-[2-[4-(2-ethyl-5,7-dimethyl-4H-imidazo[4,5-c]pyridin-3-yl)phenyl]ethyl]-3-(4-methylphenyl)sulfonylurea
CID 69084685
1-[4-(2-aminoethyl)phenyl]sulfonyl-3-propylurea
CID 12795529
1-[2-[4-(4-methylimidazo[4,5-c]pyridin-1-yl)phenyl]ethyl]-3-(4-methylphenyl)sulfonylurea
CID 67245194
[3-[4-[2-[[4-(aminomethyl)phenyl]sulfonylcarbamoylamino]ethyl]phenyl]-2-ethyl-1,2-dihydrobenzimidazol-5-yl]methanesulfinic acid
CID 174466661

Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)phenyl]sulfonyl-3-[2-[4-[2-(ethoxymethyl)-5,7-dimethylimidazo[4,5-b]pyridin-3-yl]phenyl]ethyl]urea?
The IUPAC name of 1-[4-(aminomethyl)phenyl]sulfonyl-3-[2-[4-[2-(ethoxymethyl)-5,7-dimethylimidazo[4,5-b]pyridin-3-yl]phenyl]ethyl]urea (CID 152732774) is 1-[4-(aminomethyl)phenyl]sulfonyl-3-[2-[4-[2-(ethoxymethyl)-5,7-dimethylimidazo[4,5-b]pyridin-3-yl]phenyl]ethyl]urea.
What is the SMILES notation for 1-[4-(aminomethyl)phenyl]sulfonyl-3-[2-[4-[2-(ethoxymethyl)-5,7-dimethylimidazo[4,5-b]pyridin-3-yl]phenyl]ethyl]urea?
The canonical SMILES for 1-[4-(aminomethyl)phenyl]sulfonyl-3-[2-[4-[2-(ethoxymethyl)-5,7-dimethylimidazo[4,5-b]pyridin-3-yl]phenyl]ethyl]urea is CCOCc1nc2c(C)cc(C)nc2n1-c1ccc(CCNC(=O)NS(=O)(=O)c2ccc(CN)cc2)cc1.
What is the InChIKey of 1-[4-(aminomethyl)phenyl]sulfonyl-3-[2-[4-[2-(ethoxymethyl)-5,7-dimethylimidazo[4,5-b]pyridin-3-yl]phenyl]ethyl]urea?
The InChIKey is ZXYXVSATBUWBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O4S/c1-4-37-17-24-31-25-18(2)15-19(3)30-26(25)33(24)22-9-5-20(6-10-22)13-14-29-27(34)32-38(35,36)23-11-7-21(16-28)8-12-23/h5-12,15H,4,13-14,16-17,28H2,1-3H3,(H2,29,32,34).
What are the key properties of 1-[4-(aminomethyl)phenyl]sulfonyl-3-[2-[4-[2-(ethoxymethyl)-5,7-dimethylimidazo[4,5-b]pyridin-3-yl]phenyl]ethyl]urea?
1-[4-(aminomethyl)phenyl]sulfonyl-3-[2-[4-[2-(ethoxymethyl)-5,7-dimethylimidazo[4,5-b]pyridin-3-yl]phenyl]ethyl]urea has a molecular weight of 536.66 g/mol, XLogP of 3.26, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)phenyl]sulfonyl-3-[2-[4-[2-(ethoxymethyl)-5,7-dimethylimidazo[4,5-b]pyridin-3-yl]phenyl]ethyl]urea is sourced from PubChem (CID 152732774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).