5-N-(6-ethynyl-2-pyridinyl)-7-N-(4-fluoro-2-methylsulfonylphenyl)-2-methyl-1H-imidazo[4,5-b]pyridine-5,7-diamine

C21H17FN6O2S — CID 134455546

IUPAC5-N-(6-ethynyl-2-pyridinyl)-7-N-(4-fluoro-2-methylsulfonylphenyl)-2-methyl-1H-imidazo[4,5-b]pyridine-5,7-diamine
SMILESC#Cc1cccc(Nc2cc(Nc3ccc(F)cc3S(C)(=O)=O)c3[nH]c(C)nc3n2)n1
InChIInChI=1S/C21H17FN6O2S/c1-4-14-6-5-7-18(25-14)27-19-11-16(20-21(28-19)24-12(2)23-20)26-15-9-8-13(22)10-17(15)31(3,29)30/h1,5-11H,2-3H3,(H3,23,24,25,26,27,28)
InChIKeyCWYHFMIVPAXKJH-UHFFFAOYSA-N
MW436.47 g/mol
LogP3.67
Rot. Bonds5

About 5-N-(6-ethynyl-2-pyridinyl)-7-N-(4-fluoro-2-methylsulfonylphenyl)-2-methyl-1H-imidazo[4,5-b]pyridine-5,7-diamine

5-N-(6-ethynyl-2-pyridinyl)-7-N-(4-fluoro-2-methylsulfonylphenyl)-2-methyl-1H-imidazo[4,5-b]pyridine-5,7-diamine (PubChem CID 134455546) has the molecular formula C21H17FN6O2S and a molecular weight of 436.47 g/mol. Its IUPAC name is 5-N-(6-ethynyl-2-pyridinyl)-7-N-(4-fluoro-2-methylsulfonylphenyl)-2-methyl-1H-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-1H-imidazo[4,5-b]pyridine-5,7-diamine
PubChem CID134455546
Molecular FormulaC21H17FN6O2S
Molecular Weight436.47 g/mol
Exact Mass436.11
IUPAC Name5-N-(6-ethynyl-2-pyridinyl)-7-N-(4-fluoro-2-methylsulfonylphenyl)-2-methyl-1H-imidazo[4,5-b]pyridine-5,7-diamine
SMILESC#Cc1cccc(Nc2cc(Nc3ccc(F)cc3S(C)(=O)=O)c3[nH]c(C)nc3n2)n1
InChIInChI=1S/C21H17FN6O2S/c1-4-14-6-5-7-18(25-14)27-19-11-16(20-21(28-19)24-12(2)23-20)26-15-9-8-13(22)10-17(15)31(3,29)30/h1,5-11H,2-3H3,(H3,23,24,25,26,27,28)
InChIKeyCWYHFMIVPAXKJH-UHFFFAOYSA-N
XLogP3.67
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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-1H-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-1H-imidazo[4,5-b]pyridine-5,7-diamine (CID 134455546) is 5-N-(6-ethynyl-2-pyridinyl)-7-N-(4-fluoro-2-methylsulfonylphenyl)-2-methyl-1H-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-1H-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-1H-imidazo[4,5-b]pyridine-5,7-diamine is C#Cc1cccc(Nc2cc(Nc3ccc(F)cc3S(C)(=O)=O)c3[nH]c(C)nc3n2)n1.
What is the InChIKey of 5-N-(6-ethynyl-2-pyridinyl)-7-N-(4-fluoro-2-methylsulfonylphenyl)-2-methyl-1H-imidazo[4,5-b]pyridine-5,7-diamine?
The InChIKey is CWYHFMIVPAXKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN6O2S/c1-4-14-6-5-7-18(25-14)27-19-11-16(20-21(28-19)24-12(2)23-20)26-15-9-8-13(22)10-17(15)31(3,29)30/h1,5-11H,2-3H3,(H3,23,24,25,26,27,28).
What are the key properties of 5-N-(6-ethynyl-2-pyridinyl)-7-N-(4-fluoro-2-methylsulfonylphenyl)-2-methyl-1H-imidazo[4,5-b]pyridine-5,7-diamine?
5-N-(6-ethynyl-2-pyridinyl)-7-N-(4-fluoro-2-methylsulfonylphenyl)-2-methyl-1H-imidazo[4,5-b]pyridine-5,7-diamine has a molecular weight of 436.47 g/mol, XLogP of 3.67, 5 rotatable bonds, 3 hydrogen bond donors, and 7 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-1H-imidazo[4,5-b]pyridine-5,7-diamine is sourced from PubChem (CID 134455546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).