2-[2-(4-methoxy-2-pyridinyl)ethyl]-6-[4-[4-(4-methylphenyl)piperazin-1-yl]sulfonylphenyl]-1H-imidazo[4,5-b]pyridine

C31H32N6O3S — CID 11273070

IUPAC2-[2-(4-methoxy-2-pyridinyl)ethyl]-6-[4-[4-(4-methylphenyl)piperazin-1-yl]sulfonylphenyl]-1H-imidazo[4,5-b]pyridine
SMILESCOc1ccnc(CCc2nc3ncc(-c4ccc(S(=O)(=O)N5CCN(c6ccc(C)cc6)CC5)cc4)cc3[nH]2)c1
InChIInChI=1S/C31H32N6O3S/c1-22-3-8-26(9-4-22)36-15-17-37(18-16-36)41(38,39)28-10-5-23(6-11-28)24-19-29-31(33-21-24)35-30(34-29)12-7-25-20-27(40-2)13-14-32-25/h3-6,8-11,13-14,19-21H,7,12,15-18H2,1-2H3,(H,33,34,35)
InChIKeyJJYUUKAFDVDYFK-UHFFFAOYSA-N
MW568.70 g/mol
LogP4.63
Rot. Bonds8

About 2-[2-(4-methoxy-2-pyridinyl)ethyl]-6-[4-[4-(4-methylphenyl)piperazin-1-yl]sulfonylphenyl]-1H-imidazo[4,5-b]pyridine

2-[2-(4-methoxy-2-pyridinyl)ethyl]-6-[4-[4-(4-methylphenyl)piperazin-1-yl]sulfonylphenyl]-1H-imidazo[4,5-b]pyridine (PubChem CID 11273070) has the molecular formula C31H32N6O3S and a molecular weight of 568.70 g/mol. Its IUPAC name is 2-[2-(4-methoxy-2-pyridinyl)ethyl]-6-[4-[4-(4-methylphenyl)piperazin-1-yl]sulfonylphenyl]-1H-imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-[2-(4-methoxy-2-pyridinyl)ethyl]-6-[4-[4-(4-methylphenyl)piperazin-1-yl]sulfonylphenyl]-1H-imidazo[4,5-b]pyridine
PubChem CID11273070
Molecular FormulaC31H32N6O3S
Molecular Weight568.70 g/mol
Exact Mass568.23
IUPAC Name2-[2-(4-methoxy-2-pyridinyl)ethyl]-6-[4-[4-(4-methylphenyl)piperazin-1-yl]sulfonylphenyl]-1H-imidazo[4,5-b]pyridine
SMILESCOc1ccnc(CCc2nc3ncc(-c4ccc(S(=O)(=O)N5CCN(c6ccc(C)cc6)CC5)cc4)cc3[nH]2)c1
InChIInChI=1S/C31H32N6O3S/c1-22-3-8-26(9-4-22)36-15-17-37(18-16-36)41(38,39)28-10-5-23(6-11-28)24-19-29-31(33-21-24)35-30(34-29)12-7-25-20-27(40-2)13-14-32-25/h3-6,8-11,13-14,19-21H,7,12,15-18H2,1-2H3,(H,33,34,35)
InChIKeyJJYUUKAFDVDYFK-UHFFFAOYSA-N
XLogP4.63
TPSA104.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.70
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxy-2-pyridinyl)ethyl]-6-[4-[4-(4-methylphenyl)piperazin-1-yl]sulfonylphenyl]-1H-imidazo[4,5-b]pyridine?
The IUPAC name of 2-[2-(4-methoxy-2-pyridinyl)ethyl]-6-[4-[4-(4-methylphenyl)piperazin-1-yl]sulfonylphenyl]-1H-imidazo[4,5-b]pyridine (CID 11273070) is 2-[2-(4-methoxy-2-pyridinyl)ethyl]-6-[4-[4-(4-methylphenyl)piperazin-1-yl]sulfonylphenyl]-1H-imidazo[4,5-b]pyridine.
What is the SMILES notation for 2-[2-(4-methoxy-2-pyridinyl)ethyl]-6-[4-[4-(4-methylphenyl)piperazin-1-yl]sulfonylphenyl]-1H-imidazo[4,5-b]pyridine?
The canonical SMILES for 2-[2-(4-methoxy-2-pyridinyl)ethyl]-6-[4-[4-(4-methylphenyl)piperazin-1-yl]sulfonylphenyl]-1H-imidazo[4,5-b]pyridine is COc1ccnc(CCc2nc3ncc(-c4ccc(S(=O)(=O)N5CCN(c6ccc(C)cc6)CC5)cc4)cc3[nH]2)c1.
What is the InChIKey of 2-[2-(4-methoxy-2-pyridinyl)ethyl]-6-[4-[4-(4-methylphenyl)piperazin-1-yl]sulfonylphenyl]-1H-imidazo[4,5-b]pyridine?
The InChIKey is JJYUUKAFDVDYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O3S/c1-22-3-8-26(9-4-22)36-15-17-37(18-16-36)41(38,39)28-10-5-23(6-11-28)24-19-29-31(33-21-24)35-30(34-29)12-7-25-20-27(40-2)13-14-32-25/h3-6,8-11,13-14,19-21H,7,12,15-18H2,1-2H3,(H,33,34,35).
What are the key properties of 2-[2-(4-methoxy-2-pyridinyl)ethyl]-6-[4-[4-(4-methylphenyl)piperazin-1-yl]sulfonylphenyl]-1H-imidazo[4,5-b]pyridine?
2-[2-(4-methoxy-2-pyridinyl)ethyl]-6-[4-[4-(4-methylphenyl)piperazin-1-yl]sulfonylphenyl]-1H-imidazo[4,5-b]pyridine has a molecular weight of 568.70 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxy-2-pyridinyl)ethyl]-6-[4-[4-(4-methylphenyl)piperazin-1-yl]sulfonylphenyl]-1H-imidazo[4,5-b]pyridine is sourced from PubChem (CID 11273070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).