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

C20H24ClN5O3S — CID 134455629

IUPACN-[2-[[5-chloro-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide
SMILESCc1nc2c(Nc3ccccc3N(C)S(C)(=O)=O)cc(Cl)nc2n1C1CCCCO1
InChIInChI=1S/C20H24ClN5O3S/c1-13-22-19-15(23-14-8-4-5-9-16(14)25(2)30(3,27)28)12-17(21)24-20(19)26(13)18-10-6-7-11-29-18/h4-5,8-9,12,18H,6-7,10-11H2,1-3H3,(H,23,24)
InChIKeyKFWIAJMXDZTLNZ-UHFFFAOYSA-N
MW449.96 g/mol
LogP4.23
Rot. Bonds5

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

N-[2-[[5-chloro-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide (PubChem CID 134455629) has the molecular formula C20H24ClN5O3S and a molecular weight of 449.96 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-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-[[5-chloro-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide
PubChem CID134455629
Molecular FormulaC20H24ClN5O3S
Molecular Weight449.96 g/mol
Exact Mass449.13
IUPAC NameN-[2-[[5-chloro-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide
SMILESCc1nc2c(Nc3ccccc3N(C)S(C)(=O)=O)cc(Cl)nc2n1C1CCCCO1
InChIInChI=1S/C20H24ClN5O3S/c1-13-22-19-15(23-14-8-4-5-9-16(14)25(2)30(3,27)28)12-17(21)24-20(19)26(13)18-10-6-7-11-29-18/h4-5,8-9,12,18H,6-7,10-11H2,1-3H3,(H,23,24)
InChIKeyKFWIAJMXDZTLNZ-UHFFFAOYSA-N
XLogP4.23
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.96
LogP ≤ 54.23
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-methylmethanesulfonamide?
The IUPAC name of N-[2-[[5-chloro-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide (CID 134455629) is N-[2-[[5-chloro-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide.
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-methylmethanesulfonamide?
The canonical SMILES for N-[2-[[5-chloro-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide is Cc1nc2c(Nc3ccccc3N(C)S(C)(=O)=O)cc(Cl)nc2n1C1CCCCO1.
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-methylmethanesulfonamide?
The InChIKey is KFWIAJMXDZTLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN5O3S/c1-13-22-19-15(23-14-8-4-5-9-16(14)25(2)30(3,27)28)12-17(21)24-20(19)26(13)18-10-6-7-11-29-18/h4-5,8-9,12,18H,6-7,10-11H2,1-3H3,(H,23,24).
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-methylmethanesulfonamide?
N-[2-[[5-chloro-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide has a molecular weight of 449.96 g/mol, XLogP of 4.23, 5 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-methylmethanesulfonamide is sourced from PubChem (CID 134455629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).