N-[2-[[5-chloro-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylethanesulfonamide

C21H26ClN5O3S — CID 134455318

IUPACN-[2-[[5-chloro-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylethanesulfonamide
SMILESCCS(=O)(=O)N(C)c1ccccc1Nc1cc(Cl)nc2c1nc(C)n2C1CCCCO1
InChIInChI=1S/C21H26ClN5O3S/c1-4-31(28,29)26(3)17-10-6-5-9-15(17)24-16-13-18(22)25-21-20(16)23-14(2)27(21)19-11-7-8-12-30-19/h5-6,9-10,13,19H,4,7-8,11-12H2,1-3H3,(H,24,25)
InChIKeyLBEFLPYXPFZNOL-UHFFFAOYSA-N
MW463.99 g/mol
LogP4.62
Rot. Bonds6

About N-[2-[[5-chloro-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylethanesulfonamide

N-[2-[[5-chloro-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylethanesulfonamide (PubChem CID 134455318) has the molecular formula C21H26ClN5O3S and a molecular weight of 463.99 g/mol. Its IUPAC name is N-[2-[[5-chloro-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylethanesulfonamide.

Molecular Properties

Compound NameN-[2-[[5-chloro-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylethanesulfonamide
PubChem CID134455318
Molecular FormulaC21H26ClN5O3S
Molecular Weight463.99 g/mol
Exact Mass463.14
IUPAC NameN-[2-[[5-chloro-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylethanesulfonamide
SMILESCCS(=O)(=O)N(C)c1ccccc1Nc1cc(Cl)nc2c1nc(C)n2C1CCCCO1
InChIInChI=1S/C21H26ClN5O3S/c1-4-31(28,29)26(3)17-10-6-5-9-15(17)24-16-13-18(22)25-21-20(16)23-14(2)27(21)19-11-7-8-12-30-19/h5-6,9-10,13,19H,4,7-8,11-12H2,1-3H3,(H,24,25)
InChIKeyLBEFLPYXPFZNOL-UHFFFAOYSA-N
XLogP4.62
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.99
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-chloro-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylethanesulfonamide?
The IUPAC name of N-[2-[[5-chloro-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylethanesulfonamide (CID 134455318) is N-[2-[[5-chloro-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylethanesulfonamide.
What is the SMILES notation for N-[2-[[5-chloro-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylethanesulfonamide?
The canonical SMILES for N-[2-[[5-chloro-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylethanesulfonamide is CCS(=O)(=O)N(C)c1ccccc1Nc1cc(Cl)nc2c1nc(C)n2C1CCCCO1.
What is the InChIKey of N-[2-[[5-chloro-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylethanesulfonamide?
The InChIKey is LBEFLPYXPFZNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN5O3S/c1-4-31(28,29)26(3)17-10-6-5-9-15(17)24-16-13-18(22)25-21-20(16)23-14(2)27(21)19-11-7-8-12-30-19/h5-6,9-10,13,19H,4,7-8,11-12H2,1-3H3,(H,24,25).
What are the key properties of N-[2-[[5-chloro-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylethanesulfonamide?
N-[2-[[5-chloro-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylethanesulfonamide has a molecular weight of 463.99 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-chloro-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylethanesulfonamide is sourced from PubChem (CID 134455318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).