5-N-(6-ethynyl-2-pyridinyl)-7-N-(4-fluoro-2-methylsulfonylphenyl)-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine

C26H25FN6O3S — CID 134456675

IUPAC5-N-(6-ethynyl-2-pyridinyl)-7-N-(4-fluoro-2-methylsulfonylphenyl)-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine
SMILESC#Cc1cccc(Nc2cc(Nc3ccc(F)cc3S(C)(=O)=O)c3nc(C)n(C4CCCCO4)c3n2)n1
InChIInChI=1S/C26H25FN6O3S/c1-4-18-8-7-9-22(29-18)31-23-15-20(30-19-12-11-17(27)14-21(19)37(3,34)35)25-26(32-23)33(16(2)28-25)24-10-5-6-13-36-24/h1,7-9,11-12,14-15,24H,5-6,10,13H2,2-3H3,(H2,29,30,31,32)
InChIKeyLVKBYJFKUZKBDF-UHFFFAOYSA-N
MW520.59 g/mol
LogP4.84
Rot. Bonds6

About 5-N-(6-ethynyl-2-pyridinyl)-7-N-(4-fluoro-2-methylsulfonylphenyl)-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine

5-N-(6-ethynyl-2-pyridinyl)-7-N-(4-fluoro-2-methylsulfonylphenyl)-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine (PubChem CID 134456675) has the molecular formula C26H25FN6O3S and a molecular weight of 520.59 g/mol. Its IUPAC name is 5-N-(6-ethynyl-2-pyridinyl)-7-N-(4-fluoro-2-methylsulfonylphenyl)-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine.

Molecular Properties

Compound Name5-N-(6-ethynyl-2-pyridinyl)-7-N-(4-fluoro-2-methylsulfonylphenyl)-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine
PubChem CID134456675
Molecular FormulaC26H25FN6O3S
Molecular Weight520.59 g/mol
Exact Mass520.17
IUPAC Name5-N-(6-ethynyl-2-pyridinyl)-7-N-(4-fluoro-2-methylsulfonylphenyl)-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine
SMILESC#Cc1cccc(Nc2cc(Nc3ccc(F)cc3S(C)(=O)=O)c3nc(C)n(C4CCCCO4)c3n2)n1
InChIInChI=1S/C26H25FN6O3S/c1-4-18-8-7-9-22(29-18)31-23-15-20(30-19-12-11-17(27)14-21(19)37(3,34)35)25-26(32-23)33(16(2)28-25)24-10-5-6-13-36-24/h1,7-9,11-12,14-15,24H,5-6,10,13H2,2-3H3,(H2,29,30,31,32)
InChIKeyLVKBYJFKUZKBDF-UHFFFAOYSA-N
XLogP4.84
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.59
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-N-(6-ethynyl-2-pyridinyl)-7-N-(4-fluoro-2-methylsulfonylphenyl)-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-N-(6-ethynyl-2-pyridinyl)-7-N-(4-fluoro-2-methylsulfonylphenyl)-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine?
The IUPAC name of 5-N-(6-ethynyl-2-pyridinyl)-7-N-(4-fluoro-2-methylsulfonylphenyl)-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine (CID 134456675) is 5-N-(6-ethynyl-2-pyridinyl)-7-N-(4-fluoro-2-methylsulfonylphenyl)-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine.
What is the SMILES notation for 5-N-(6-ethynyl-2-pyridinyl)-7-N-(4-fluoro-2-methylsulfonylphenyl)-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine?
The canonical SMILES for 5-N-(6-ethynyl-2-pyridinyl)-7-N-(4-fluoro-2-methylsulfonylphenyl)-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine is C#Cc1cccc(Nc2cc(Nc3ccc(F)cc3S(C)(=O)=O)c3nc(C)n(C4CCCCO4)c3n2)n1.
What is the InChIKey of 5-N-(6-ethynyl-2-pyridinyl)-7-N-(4-fluoro-2-methylsulfonylphenyl)-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine?
The InChIKey is LVKBYJFKUZKBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O3S/c1-4-18-8-7-9-22(29-18)31-23-15-20(30-19-12-11-17(27)14-21(19)37(3,34)35)25-26(32-23)33(16(2)28-25)24-10-5-6-13-36-24/h1,7-9,11-12,14-15,24H,5-6,10,13H2,2-3H3,(H2,29,30,31,32).
What are the key properties of 5-N-(6-ethynyl-2-pyridinyl)-7-N-(4-fluoro-2-methylsulfonylphenyl)-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine?
5-N-(6-ethynyl-2-pyridinyl)-7-N-(4-fluoro-2-methylsulfonylphenyl)-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine has a molecular weight of 520.59 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(6-ethynyl-2-pyridinyl)-7-N-(4-fluoro-2-methylsulfonylphenyl)-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine is sourced from PubChem (CID 134456675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).