N-[[4-[2-(2-amino-3-pyridinyl)-6-(4-methylsulfonylphenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]benzamide

C32H26N6O3S — CID 67311172

IUPACN-[[4-[2-(2-amino-3-pyridinyl)-6-(4-methylsulfonylphenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]benzamide
SMILESCS(=O)(=O)c1ccc(-c2cnc3c(c2)nc(-c2cccnc2N)n3-c2ccc(CNC(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C32H26N6O3S/c1-42(40,41)26-15-11-22(12-16-26)24-18-28-31(35-20-24)38(30(37-28)27-8-5-17-34-29(27)33)25-13-9-21(10-14-25)19-36-32(39)23-6-3-2-4-7-23/h2-18,20H,19H2,1H3,(H2,33,34)(H,36,39)
InChIKeyYERBICSYTRQLHX-UHFFFAOYSA-N
MW574.67 g/mol
LogP5.07
Rot. Bonds7

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

N-[[4-[2-(2-amino-3-pyridinyl)-6-(4-methylsulfonylphenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]benzamide (PubChem CID 67311172) has the molecular formula C32H26N6O3S and a molecular weight of 574.67 g/mol. Its IUPAC name is N-[[4-[2-(2-amino-3-pyridinyl)-6-(4-methylsulfonylphenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]benzamide.

Molecular Properties

Compound NameN-[[4-[2-(2-amino-3-pyridinyl)-6-(4-methylsulfonylphenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]benzamide
PubChem CID67311172
Molecular FormulaC32H26N6O3S
Molecular Weight574.67 g/mol
Exact Mass574.18
IUPAC NameN-[[4-[2-(2-amino-3-pyridinyl)-6-(4-methylsulfonylphenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]benzamide
SMILESCS(=O)(=O)c1ccc(-c2cnc3c(c2)nc(-c2cccnc2N)n3-c2ccc(CNC(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C32H26N6O3S/c1-42(40,41)26-15-11-22(12-16-26)24-18-28-31(35-20-24)38(30(37-28)27-8-5-17-34-29(27)33)25-13-9-21(10-14-25)19-36-32(39)23-6-3-2-4-7-23/h2-18,20H,19H2,1H3,(H2,33,34)(H,36,39)
InChIKeyYERBICSYTRQLHX-UHFFFAOYSA-N
XLogP5.07
TPSA132.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.67
LogP ≤ 55.07
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-(4-methylsulfonylphenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]benzamide?
The IUPAC name of N-[[4-[2-(2-amino-3-pyridinyl)-6-(4-methylsulfonylphenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]benzamide (CID 67311172) is N-[[4-[2-(2-amino-3-pyridinyl)-6-(4-methylsulfonylphenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]benzamide.
What is the SMILES notation for N-[[4-[2-(2-amino-3-pyridinyl)-6-(4-methylsulfonylphenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]benzamide?
The canonical SMILES for N-[[4-[2-(2-amino-3-pyridinyl)-6-(4-methylsulfonylphenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]benzamide is CS(=O)(=O)c1ccc(-c2cnc3c(c2)nc(-c2cccnc2N)n3-c2ccc(CNC(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of N-[[4-[2-(2-amino-3-pyridinyl)-6-(4-methylsulfonylphenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]benzamide?
The InChIKey is YERBICSYTRQLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N6O3S/c1-42(40,41)26-15-11-22(12-16-26)24-18-28-31(35-20-24)38(30(37-28)27-8-5-17-34-29(27)33)25-13-9-21(10-14-25)19-36-32(39)23-6-3-2-4-7-23/h2-18,20H,19H2,1H3,(H2,33,34)(H,36,39).
What are the key properties of N-[[4-[2-(2-amino-3-pyridinyl)-6-(4-methylsulfonylphenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]benzamide?
N-[[4-[2-(2-amino-3-pyridinyl)-6-(4-methylsulfonylphenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]benzamide has a molecular weight of 574.67 g/mol, XLogP of 5.07, 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-(4-methylsulfonylphenyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]benzamide is sourced from PubChem (CID 67311172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).