5-chloro-3-iodophosphanyl-2-methyl-N-[2-methylsulfanyl-4-(oxan-4-yl)phenyl]imidazo[4,5-b]pyridin-7-amine;ethane

C21H27ClIN4OPS — CID 142334883

IUPAC5-chloro-3-iodophosphanyl-2-methyl-N-[2-methylsulfanyl-4-(oxan-4-yl)phenyl]imidazo[4,5-b]pyridin-7-amine;ethane
SMILESCC.CSc1cc(C2CCOCC2)ccc1Nc1cc(Cl)nc2c1nc(C)n2PI
InChIInChI=1S/C19H21ClIN4OPS.C2H6/c1-11-22-18-15(10-17(20)24-19(18)25(11)27-21)23-14-4-3-13(9-16(14)28-2)12-5-7-26-8-6-12;1-2/h3-4,9-10,12,27H,5-8H2,1-2H3,(H,23,24);1-2H3
InChIKeySVYKZXHJRREJCG-UHFFFAOYSA-N
MW576.87 g/mol
LogP7.57
Rot. Bonds5

About 5-chloro-3-iodophosphanyl-2-methyl-N-[2-methylsulfanyl-4-(oxan-4-yl)phenyl]imidazo[4,5-b]pyridin-7-amine;ethane

5-chloro-3-iodophosphanyl-2-methyl-N-[2-methylsulfanyl-4-(oxan-4-yl)phenyl]imidazo[4,5-b]pyridin-7-amine;ethane (PubChem CID 142334883) has the molecular formula C21H27ClIN4OPS and a molecular weight of 576.87 g/mol. Its IUPAC name is 5-chloro-3-iodophosphanyl-2-methyl-N-[2-methylsulfanyl-4-(oxan-4-yl)phenyl]imidazo[4,5-b]pyridin-7-amine;ethane.

Molecular Properties

Compound Name5-chloro-3-iodophosphanyl-2-methyl-N-[2-methylsulfanyl-4-(oxan-4-yl)phenyl]imidazo[4,5-b]pyridin-7-amine;ethane
PubChem CID142334883
Molecular FormulaC21H27ClIN4OPS
Molecular Weight576.87 g/mol
Exact Mass576.04
IUPAC Name5-chloro-3-iodophosphanyl-2-methyl-N-[2-methylsulfanyl-4-(oxan-4-yl)phenyl]imidazo[4,5-b]pyridin-7-amine;ethane
SMILESCC.CSc1cc(C2CCOCC2)ccc1Nc1cc(Cl)nc2c1nc(C)n2PI
InChIInChI=1S/C19H21ClIN4OPS.C2H6/c1-11-22-18-15(10-17(20)24-19(18)25(11)27-21)23-14-4-3-13(9-16(14)28-2)12-5-7-26-8-6-12;1-2/h3-4,9-10,12,27H,5-8H2,1-2H3,(H,23,24);1-2H3
InChIKeySVYKZXHJRREJCG-UHFFFAOYSA-N
XLogP7.57
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.87
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[2-methylsulfanyl-4-(oxan-4-yl)phenyl]imidazo[4,5-b]pyridin-7-amine;ethane?
The IUPAC name of 5-chloro-3-iodophosphanyl-2-methyl-N-[2-methylsulfanyl-4-(oxan-4-yl)phenyl]imidazo[4,5-b]pyridin-7-amine;ethane (CID 142334883) is 5-chloro-3-iodophosphanyl-2-methyl-N-[2-methylsulfanyl-4-(oxan-4-yl)phenyl]imidazo[4,5-b]pyridin-7-amine;ethane.
What is the SMILES notation for 5-chloro-3-iodophosphanyl-2-methyl-N-[2-methylsulfanyl-4-(oxan-4-yl)phenyl]imidazo[4,5-b]pyridin-7-amine;ethane?
The canonical SMILES for 5-chloro-3-iodophosphanyl-2-methyl-N-[2-methylsulfanyl-4-(oxan-4-yl)phenyl]imidazo[4,5-b]pyridin-7-amine;ethane is CC.CSc1cc(C2CCOCC2)ccc1Nc1cc(Cl)nc2c1nc(C)n2PI.
What is the InChIKey of 5-chloro-3-iodophosphanyl-2-methyl-N-[2-methylsulfanyl-4-(oxan-4-yl)phenyl]imidazo[4,5-b]pyridin-7-amine;ethane?
The InChIKey is SVYKZXHJRREJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClIN4OPS.C2H6/c1-11-22-18-15(10-17(20)24-19(18)25(11)27-21)23-14-4-3-13(9-16(14)28-2)12-5-7-26-8-6-12;1-2/h3-4,9-10,12,27H,5-8H2,1-2H3,(H,23,24);1-2H3.
What are the key properties of 5-chloro-3-iodophosphanyl-2-methyl-N-[2-methylsulfanyl-4-(oxan-4-yl)phenyl]imidazo[4,5-b]pyridin-7-amine;ethane?
5-chloro-3-iodophosphanyl-2-methyl-N-[2-methylsulfanyl-4-(oxan-4-yl)phenyl]imidazo[4,5-b]pyridin-7-amine;ethane has a molecular weight of 576.87 g/mol, XLogP of 7.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-iodophosphanyl-2-methyl-N-[2-methylsulfanyl-4-(oxan-4-yl)phenyl]imidazo[4,5-b]pyridin-7-amine;ethane is sourced from PubChem (CID 142334883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).