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

C25H21BrN6O3S — CID 58345035

IUPACN-[[4-[2-(2-amino-3-pyridinyl)-6-bromoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCc2ccc(-n3c(-c4cccnc4N)nc4cc(Br)cnc43)cc2)cc1
InChIInChI=1S/C25H21BrN6O3S/c1-35-19-8-10-20(11-9-19)36(33,34)30-14-16-4-6-18(7-5-16)32-24(21-3-2-12-28-23(21)27)31-22-13-17(26)15-29-25(22)32/h2-13,15,30H,14H2,1H3,(H2,27,28)
InChIKeyMJFHMPAFCASJRK-UHFFFAOYSA-N
MW565.45 g/mol
LogP4.31
Rot. Bonds7

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

N-[[4-[2-(2-amino-3-pyridinyl)-6-bromoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4-methoxybenzenesulfonamide (PubChem CID 58345035) has the molecular formula C25H21BrN6O3S and a molecular weight of 565.45 g/mol. Its IUPAC name is N-[[4-[2-(2-amino-3-pyridinyl)-6-bromoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[[4-[2-(2-amino-3-pyridinyl)-6-bromoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4-methoxybenzenesulfonamide
PubChem CID58345035
Molecular FormulaC25H21BrN6O3S
Molecular Weight565.45 g/mol
Exact Mass564.06
IUPAC NameN-[[4-[2-(2-amino-3-pyridinyl)-6-bromoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCc2ccc(-n3c(-c4cccnc4N)nc4cc(Br)cnc43)cc2)cc1
InChIInChI=1S/C25H21BrN6O3S/c1-35-19-8-10-20(11-9-19)36(33,34)30-14-16-4-6-18(7-5-16)32-24(21-3-2-12-28-23(21)27)31-22-13-17(26)15-29-25(22)32/h2-13,15,30H,14H2,1H3,(H2,27,28)
InChIKeyMJFHMPAFCASJRK-UHFFFAOYSA-N
XLogP4.31
TPSA125.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.45
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[[4-[2-(2-amino-3-pyridinyl)-6-bromoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4-methoxybenzenesulfonamide (CID 58345035) is N-[[4-[2-(2-amino-3-pyridinyl)-6-bromoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[[4-[2-(2-amino-3-pyridinyl)-6-bromoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[[4-[2-(2-amino-3-pyridinyl)-6-bromoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NCc2ccc(-n3c(-c4cccnc4N)nc4cc(Br)cnc43)cc2)cc1.
What is the InChIKey of N-[[4-[2-(2-amino-3-pyridinyl)-6-bromoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4-methoxybenzenesulfonamide?
The InChIKey is MJFHMPAFCASJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrN6O3S/c1-35-19-8-10-20(11-9-19)36(33,34)30-14-16-4-6-18(7-5-16)32-24(21-3-2-12-28-23(21)27)31-22-13-17(26)15-29-25(22)32/h2-13,15,30H,14H2,1H3,(H2,27,28).
What are the key properties of N-[[4-[2-(2-amino-3-pyridinyl)-6-bromoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4-methoxybenzenesulfonamide?
N-[[4-[2-(2-amino-3-pyridinyl)-6-bromoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-4-methoxybenzenesulfonamide has a molecular weight of 565.45 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 8 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]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 58345035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).