5-chloro-3-iodophosphanyl-2-methyl-N-[4-(1-methylimidazol-4-yl)-2-methylsulfanylphenyl]imidazo[4,5-b]pyridin-7-amine

C18H17ClIN6PS — CID 142334162

IUPAC5-chloro-3-iodophosphanyl-2-methyl-N-[4-(1-methylimidazol-4-yl)-2-methylsulfanylphenyl]imidazo[4,5-b]pyridin-7-amine
SMILESCSc1cc(-c2cn(C)cn2)ccc1Nc1cc(Cl)nc2c1nc(C)n2PI
InChIInChI=1S/C18H17ClIN6PS/c1-10-22-17-13(7-16(19)24-18(17)26(10)27-20)23-12-5-4-11(6-15(12)28-3)14-8-25(2)9-21-14/h4-9,27H,1-3H3,(H,23,24)
InChIKeyTWKSLANYVZLXRY-UHFFFAOYSA-N
MW542.77 g/mol
LogP6.05
Rot. Bonds5

About 5-chloro-3-iodophosphanyl-2-methyl-N-[4-(1-methylimidazol-4-yl)-2-methylsulfanylphenyl]imidazo[4,5-b]pyridin-7-amine

5-chloro-3-iodophosphanyl-2-methyl-N-[4-(1-methylimidazol-4-yl)-2-methylsulfanylphenyl]imidazo[4,5-b]pyridin-7-amine (PubChem CID 142334162) has the molecular formula C18H17ClIN6PS and a molecular weight of 542.77 g/mol. Its IUPAC name is 5-chloro-3-iodophosphanyl-2-methyl-N-[4-(1-methylimidazol-4-yl)-2-methylsulfanylphenyl]imidazo[4,5-b]pyridin-7-amine.

Molecular Properties

Compound Name5-chloro-3-iodophosphanyl-2-methyl-N-[4-(1-methylimidazol-4-yl)-2-methylsulfanylphenyl]imidazo[4,5-b]pyridin-7-amine
PubChem CID142334162
Molecular FormulaC18H17ClIN6PS
Molecular Weight542.77 g/mol
Exact Mass541.97
IUPAC Name5-chloro-3-iodophosphanyl-2-methyl-N-[4-(1-methylimidazol-4-yl)-2-methylsulfanylphenyl]imidazo[4,5-b]pyridin-7-amine
SMILESCSc1cc(-c2cn(C)cn2)ccc1Nc1cc(Cl)nc2c1nc(C)n2PI
InChIInChI=1S/C18H17ClIN6PS/c1-10-22-17-13(7-16(19)24-18(17)26(10)27-20)23-12-5-4-11(6-15(12)28-3)14-8-25(2)9-21-14/h4-9,27H,1-3H3,(H,23,24)
InChIKeyTWKSLANYVZLXRY-UHFFFAOYSA-N
XLogP6.05
TPSA60.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.77
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-iodophosphanyl-2-methyl-N-[4-(1-methylimidazol-4-yl)-2-methylsulfanylphenyl]imidazo[4,5-b]pyridin-7-amine?
The IUPAC name of 5-chloro-3-iodophosphanyl-2-methyl-N-[4-(1-methylimidazol-4-yl)-2-methylsulfanylphenyl]imidazo[4,5-b]pyridin-7-amine (CID 142334162) is 5-chloro-3-iodophosphanyl-2-methyl-N-[4-(1-methylimidazol-4-yl)-2-methylsulfanylphenyl]imidazo[4,5-b]pyridin-7-amine.
What is the SMILES notation for 5-chloro-3-iodophosphanyl-2-methyl-N-[4-(1-methylimidazol-4-yl)-2-methylsulfanylphenyl]imidazo[4,5-b]pyridin-7-amine?
The canonical SMILES for 5-chloro-3-iodophosphanyl-2-methyl-N-[4-(1-methylimidazol-4-yl)-2-methylsulfanylphenyl]imidazo[4,5-b]pyridin-7-amine is CSc1cc(-c2cn(C)cn2)ccc1Nc1cc(Cl)nc2c1nc(C)n2PI.
What is the InChIKey of 5-chloro-3-iodophosphanyl-2-methyl-N-[4-(1-methylimidazol-4-yl)-2-methylsulfanylphenyl]imidazo[4,5-b]pyridin-7-amine?
The InChIKey is TWKSLANYVZLXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClIN6PS/c1-10-22-17-13(7-16(19)24-18(17)26(10)27-20)23-12-5-4-11(6-15(12)28-3)14-8-25(2)9-21-14/h4-9,27H,1-3H3,(H,23,24).
What are the key properties of 5-chloro-3-iodophosphanyl-2-methyl-N-[4-(1-methylimidazol-4-yl)-2-methylsulfanylphenyl]imidazo[4,5-b]pyridin-7-amine?
5-chloro-3-iodophosphanyl-2-methyl-N-[4-(1-methylimidazol-4-yl)-2-methylsulfanylphenyl]imidazo[4,5-b]pyridin-7-amine has a molecular weight of 542.77 g/mol, XLogP of 6.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-iodophosphanyl-2-methyl-N-[4-(1-methylimidazol-4-yl)-2-methylsulfanylphenyl]imidazo[4,5-b]pyridin-7-amine is sourced from PubChem (CID 142334162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).