5-chloro-N-[4-(1,4-dimethylimidazol-2-yl)-2-methylsulfonylphenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine

C24H27ClN6O3S — CID 134456651

IUPAC5-chloro-N-[4-(1,4-dimethylimidazol-2-yl)-2-methylsulfonylphenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine
SMILESCc1cn(C)c(-c2ccc(Nc3cc(Cl)nc4c3nc(C)n4C3CCCCO3)c(S(C)(=O)=O)c2)n1
InChIInChI=1S/C24H27ClN6O3S/c1-14-13-30(3)23(26-14)16-8-9-17(19(11-16)35(4,32)33)28-18-12-20(25)29-24-22(18)27-15(2)31(24)21-7-5-6-10-34-21/h8-9,11-13,21H,5-7,10H2,1-4H3,(H,28,29)
InChIKeyDNARVTCAQWXAQX-UHFFFAOYSA-N
MW515.04 g/mol
LogP4.95
Rot. Bonds5

About 5-chloro-N-[4-(1,4-dimethylimidazol-2-yl)-2-methylsulfonylphenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine

5-chloro-N-[4-(1,4-dimethylimidazol-2-yl)-2-methylsulfonylphenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine (PubChem CID 134456651) has the molecular formula C24H27ClN6O3S and a molecular weight of 515.04 g/mol. Its IUPAC name is 5-chloro-N-[4-(1,4-dimethylimidazol-2-yl)-2-methylsulfonylphenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine.

Molecular Properties

Compound Name5-chloro-N-[4-(1,4-dimethylimidazol-2-yl)-2-methylsulfonylphenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine
PubChem CID134456651
Molecular FormulaC24H27ClN6O3S
Molecular Weight515.04 g/mol
Exact Mass514.16
IUPAC Name5-chloro-N-[4-(1,4-dimethylimidazol-2-yl)-2-methylsulfonylphenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine
SMILESCc1cn(C)c(-c2ccc(Nc3cc(Cl)nc4c3nc(C)n4C3CCCCO3)c(S(C)(=O)=O)c2)n1
InChIInChI=1S/C24H27ClN6O3S/c1-14-13-30(3)23(26-14)16-8-9-17(19(11-16)35(4,32)33)28-18-12-20(25)29-24-22(18)27-15(2)31(24)21-7-5-6-10-34-21/h8-9,11-13,21H,5-7,10H2,1-4H3,(H,28,29)
InChIKeyDNARVTCAQWXAQX-UHFFFAOYSA-N
XLogP4.95
TPSA103.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.04
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 5-chloro-N-[4-(1,4-dimethylimidazol-2-yl)-2-methylsulfonylphenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?
The IUPAC name of 5-chloro-N-[4-(1,4-dimethylimidazol-2-yl)-2-methylsulfonylphenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine (CID 134456651) is 5-chloro-N-[4-(1,4-dimethylimidazol-2-yl)-2-methylsulfonylphenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine.
What is the SMILES notation for 5-chloro-N-[4-(1,4-dimethylimidazol-2-yl)-2-methylsulfonylphenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?
The canonical SMILES for 5-chloro-N-[4-(1,4-dimethylimidazol-2-yl)-2-methylsulfonylphenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine is Cc1cn(C)c(-c2ccc(Nc3cc(Cl)nc4c3nc(C)n4C3CCCCO3)c(S(C)(=O)=O)c2)n1.
What is the InChIKey of 5-chloro-N-[4-(1,4-dimethylimidazol-2-yl)-2-methylsulfonylphenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?
The InChIKey is DNARVTCAQWXAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN6O3S/c1-14-13-30(3)23(26-14)16-8-9-17(19(11-16)35(4,32)33)28-18-12-20(25)29-24-22(18)27-15(2)31(24)21-7-5-6-10-34-21/h8-9,11-13,21H,5-7,10H2,1-4H3,(H,28,29).
What are the key properties of 5-chloro-N-[4-(1,4-dimethylimidazol-2-yl)-2-methylsulfonylphenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?
5-chloro-N-[4-(1,4-dimethylimidazol-2-yl)-2-methylsulfonylphenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine has a molecular weight of 515.04 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[4-(1,4-dimethylimidazol-2-yl)-2-methylsulfonylphenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine is sourced from PubChem (CID 134456651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).