N-[[4-[2-(2-amino-3-pyridinyl)-6-bromoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-1-methylimidazole-4-sulfonamide

C22H19BrN8O2S — CID 58345082

IUPACN-[[4-[2-(2-amino-3-pyridinyl)-6-bromoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NCc2ccc(-n3c(-c4cccnc4N)nc4cc(Br)cnc43)cc2)c1
InChIInChI=1S/C22H19BrN8O2S/c1-30-12-19(27-13-30)34(32,33)28-10-14-4-6-16(7-5-14)31-21(17-3-2-8-25-20(17)24)29-18-9-15(23)11-26-22(18)31/h2-9,11-13,28H,10H2,1H3,(H2,24,25)
InChIKeyNXNKYHLDOSDTQB-UHFFFAOYSA-N
MW539.42 g/mol
LogP3.04
Rot. Bonds6

About N-[[4-[2-(2-amino-3-pyridinyl)-6-bromoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-1-methylimidazole-4-sulfonamide

N-[[4-[2-(2-amino-3-pyridinyl)-6-bromoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-1-methylimidazole-4-sulfonamide (PubChem CID 58345082) has the molecular formula C22H19BrN8O2S and a molecular weight of 539.42 g/mol. Its IUPAC name is N-[[4-[2-(2-amino-3-pyridinyl)-6-bromoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[[4-[2-(2-amino-3-pyridinyl)-6-bromoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-1-methylimidazole-4-sulfonamide
PubChem CID58345082
Molecular FormulaC22H19BrN8O2S
Molecular Weight539.42 g/mol
Exact Mass538.05
IUPAC NameN-[[4-[2-(2-amino-3-pyridinyl)-6-bromoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NCc2ccc(-n3c(-c4cccnc4N)nc4cc(Br)cnc43)cc2)c1
InChIInChI=1S/C22H19BrN8O2S/c1-30-12-19(27-13-30)34(32,33)28-10-14-4-6-16(7-5-14)31-21(17-3-2-8-25-20(17)24)29-18-9-15(23)11-26-22(18)31/h2-9,11-13,28H,10H2,1H3,(H2,24,25)
InChIKeyNXNKYHLDOSDTQB-UHFFFAOYSA-N
XLogP3.04
TPSA133.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.42
LogP ≤ 53.04
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]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[[4-[2-(2-amino-3-pyridinyl)-6-bromoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-1-methylimidazole-4-sulfonamide (CID 58345082) is N-[[4-[2-(2-amino-3-pyridinyl)-6-bromoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[[4-[2-(2-amino-3-pyridinyl)-6-bromoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[[4-[2-(2-amino-3-pyridinyl)-6-bromoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-1-methylimidazole-4-sulfonamide is Cn1cnc(S(=O)(=O)NCc2ccc(-n3c(-c4cccnc4N)nc4cc(Br)cnc43)cc2)c1.
What is the InChIKey of N-[[4-[2-(2-amino-3-pyridinyl)-6-bromoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-1-methylimidazole-4-sulfonamide?
The InChIKey is NXNKYHLDOSDTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN8O2S/c1-30-12-19(27-13-30)34(32,33)28-10-14-4-6-16(7-5-14)31-21(17-3-2-8-25-20(17)24)29-18-9-15(23)11-26-22(18)31/h2-9,11-13,28H,10H2,1H3,(H2,24,25).
What are the key properties of N-[[4-[2-(2-amino-3-pyridinyl)-6-bromoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-1-methylimidazole-4-sulfonamide?
N-[[4-[2-(2-amino-3-pyridinyl)-6-bromoimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-1-methylimidazole-4-sulfonamide has a molecular weight of 539.42 g/mol, XLogP of 3.04, 6 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]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 58345082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).