7-N-[4-chloro-2-[methyl(methylsulfanyl)amino]phenyl]-5-N-(5,6-dimethylpyrazin-2-yl)-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridine-5,7-diamine

C21H23ClIN8PS — CID 142334790

IUPAC7-N-[4-chloro-2-[methyl(methylsulfanyl)amino]phenyl]-5-N-(5,6-dimethylpyrazin-2-yl)-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridine-5,7-diamine
SMILESCSN(C)c1cc(Cl)ccc1Nc1cc(Nc2cnc(C)c(C)n2)nc2c1nc(C)n2PI
InChIInChI=1S/C21H23ClIN8PS/c1-11-12(2)25-19(10-24-11)28-18-9-16(20-21(29-18)31(32-23)13(3)26-20)27-15-7-6-14(22)8-17(15)30(4)33-5/h6-10,32H,1-5H3,(H2,25,27,28,29)
InChIKeyPIBNEFHCIXGJPS-UHFFFAOYSA-N
MW612.87 g/mol
LogP6.79
Rot. Bonds7

About 7-N-[4-chloro-2-[methyl(methylsulfanyl)amino]phenyl]-5-N-(5,6-dimethylpyrazin-2-yl)-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridine-5,7-diamine

7-N-[4-chloro-2-[methyl(methylsulfanyl)amino]phenyl]-5-N-(5,6-dimethylpyrazin-2-yl)-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridine-5,7-diamine (PubChem CID 142334790) has the molecular formula C21H23ClIN8PS and a molecular weight of 612.87 g/mol. Its IUPAC name is 7-N-[4-chloro-2-[methyl(methylsulfanyl)amino]phenyl]-5-N-(5,6-dimethylpyrazin-2-yl)-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridine-5,7-diamine.

Molecular Properties

Compound Name7-N-[4-chloro-2-[methyl(methylsulfanyl)amino]phenyl]-5-N-(5,6-dimethylpyrazin-2-yl)-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridine-5,7-diamine
PubChem CID142334790
Molecular FormulaC21H23ClIN8PS
Molecular Weight612.87 g/mol
Exact Mass612.02
IUPAC Name7-N-[4-chloro-2-[methyl(methylsulfanyl)amino]phenyl]-5-N-(5,6-dimethylpyrazin-2-yl)-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridine-5,7-diamine
SMILESCSN(C)c1cc(Cl)ccc1Nc1cc(Nc2cnc(C)c(C)n2)nc2c1nc(C)n2PI
InChIInChI=1S/C21H23ClIN8PS/c1-11-12(2)25-19(10-24-11)28-18-9-16(20-21(29-18)31(32-23)13(3)26-20)27-15-7-6-14(22)8-17(15)30(4)33-5/h6-10,32H,1-5H3,(H2,25,27,28,29)
InChIKeyPIBNEFHCIXGJPS-UHFFFAOYSA-N
XLogP6.79
TPSA83.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.87
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-N-[4-chloro-2-[methyl(methylsulfanyl)amino]phenyl]-5-N-(5,6-dimethylpyrazin-2-yl)-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridine-5,7-diamine?
The IUPAC name of 7-N-[4-chloro-2-[methyl(methylsulfanyl)amino]phenyl]-5-N-(5,6-dimethylpyrazin-2-yl)-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridine-5,7-diamine (CID 142334790) is 7-N-[4-chloro-2-[methyl(methylsulfanyl)amino]phenyl]-5-N-(5,6-dimethylpyrazin-2-yl)-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridine-5,7-diamine.
What is the SMILES notation for 7-N-[4-chloro-2-[methyl(methylsulfanyl)amino]phenyl]-5-N-(5,6-dimethylpyrazin-2-yl)-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridine-5,7-diamine?
The canonical SMILES for 7-N-[4-chloro-2-[methyl(methylsulfanyl)amino]phenyl]-5-N-(5,6-dimethylpyrazin-2-yl)-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridine-5,7-diamine is CSN(C)c1cc(Cl)ccc1Nc1cc(Nc2cnc(C)c(C)n2)nc2c1nc(C)n2PI.
What is the InChIKey of 7-N-[4-chloro-2-[methyl(methylsulfanyl)amino]phenyl]-5-N-(5,6-dimethylpyrazin-2-yl)-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridine-5,7-diamine?
The InChIKey is PIBNEFHCIXGJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClIN8PS/c1-11-12(2)25-19(10-24-11)28-18-9-16(20-21(29-18)31(32-23)13(3)26-20)27-15-7-6-14(22)8-17(15)30(4)33-5/h6-10,32H,1-5H3,(H2,25,27,28,29).
What are the key properties of 7-N-[4-chloro-2-[methyl(methylsulfanyl)amino]phenyl]-5-N-(5,6-dimethylpyrazin-2-yl)-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridine-5,7-diamine?
7-N-[4-chloro-2-[methyl(methylsulfanyl)amino]phenyl]-5-N-(5,6-dimethylpyrazin-2-yl)-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridine-5,7-diamine has a molecular weight of 612.87 g/mol, XLogP of 6.79, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[4-chloro-2-[methyl(methylsulfanyl)amino]phenyl]-5-N-(5,6-dimethylpyrazin-2-yl)-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridine-5,7-diamine is sourced from PubChem (CID 142334790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).