N-[[4-[2-(2-amino-3-pyridinyl)-6-bromoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3,4-dimethoxybenzenesulfonamide

C26H23BrN6O4S — CID 58345292

IUPACN-[[4-[2-(2-amino-3-pyridinyl)-6-bromoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCc2ccc(-n3c(-c4cccnc4N)nc4cc(Br)cnc43)cc2)cc1OC
InChIInChI=1S/C26H23BrN6O4S/c1-36-22-10-9-19(13-23(22)37-2)38(34,35)31-14-16-5-7-18(8-6-16)33-25(20-4-3-11-29-24(20)28)32-21-12-17(27)15-30-26(21)33/h3-13,15,31H,14H2,1-2H3,(H2,28,29)
InChIKeyJYMZEKAWXBBNCE-UHFFFAOYSA-N
MW595.48 g/mol
LogP4.32
Rot. Bonds8

About N-[[4-[2-(2-amino-3-pyridinyl)-6-bromoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3,4-dimethoxybenzenesulfonamide

N-[[4-[2-(2-amino-3-pyridinyl)-6-bromoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3,4-dimethoxybenzenesulfonamide (PubChem CID 58345292) has the molecular formula C26H23BrN6O4S and a molecular weight of 595.48 g/mol. Its IUPAC name is N-[[4-[2-(2-amino-3-pyridinyl)-6-bromoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3,4-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[[4-[2-(2-amino-3-pyridinyl)-6-bromoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3,4-dimethoxybenzenesulfonamide
PubChem CID58345292
Molecular FormulaC26H23BrN6O4S
Molecular Weight595.48 g/mol
Exact Mass594.07
IUPAC NameN-[[4-[2-(2-amino-3-pyridinyl)-6-bromoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCc2ccc(-n3c(-c4cccnc4N)nc4cc(Br)cnc43)cc2)cc1OC
InChIInChI=1S/C26H23BrN6O4S/c1-36-22-10-9-19(13-23(22)37-2)38(34,35)31-14-16-5-7-18(8-6-16)33-25(20-4-3-11-29-24(20)28)32-21-12-17(27)15-30-26(21)33/h3-13,15,31H,14H2,1-2H3,(H2,28,29)
InChIKeyJYMZEKAWXBBNCE-UHFFFAOYSA-N
XLogP4.32
TPSA134.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.48
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-(2-amino-3-pyridinyl)-6-bromoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3,4-dimethoxybenzenesulfonamide?
The IUPAC name of N-[[4-[2-(2-amino-3-pyridinyl)-6-bromoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3,4-dimethoxybenzenesulfonamide (CID 58345292) is N-[[4-[2-(2-amino-3-pyridinyl)-6-bromoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3,4-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-[[4-[2-(2-amino-3-pyridinyl)-6-bromoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3,4-dimethoxybenzenesulfonamide?
The canonical SMILES for N-[[4-[2-(2-amino-3-pyridinyl)-6-bromoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3,4-dimethoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NCc2ccc(-n3c(-c4cccnc4N)nc4cc(Br)cnc43)cc2)cc1OC.
What is the InChIKey of N-[[4-[2-(2-amino-3-pyridinyl)-6-bromoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3,4-dimethoxybenzenesulfonamide?
The InChIKey is JYMZEKAWXBBNCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrN6O4S/c1-36-22-10-9-19(13-23(22)37-2)38(34,35)31-14-16-5-7-18(8-6-16)33-25(20-4-3-11-29-24(20)28)32-21-12-17(27)15-30-26(21)33/h3-13,15,31H,14H2,1-2H3,(H2,28,29).
What are the key properties of N-[[4-[2-(2-amino-3-pyridinyl)-6-bromoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3,4-dimethoxybenzenesulfonamide?
N-[[4-[2-(2-amino-3-pyridinyl)-6-bromoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3,4-dimethoxybenzenesulfonamide has a molecular weight of 595.48 g/mol, XLogP of 4.32, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-(2-amino-3-pyridinyl)-6-bromoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3,4-dimethoxybenzenesulfonamide is sourced from PubChem (CID 58345292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).