6-[4-(4-methylpiperazin-1-yl)phenyl]-3-(3-methylsulfonylphenyl)furo[3,2-b]pyridine

C25H25N3O3S — CID 171471569

IUPAC6-[4-(4-methylpiperazin-1-yl)phenyl]-3-(3-methylsulfonylphenyl)furo[3,2-b]pyridine
SMILESCN1CCN(c2ccc(-c3cnc4c(-c5cccc(S(C)(=O)=O)c5)coc4c3)cc2)CC1
InChIInChI=1S/C25H25N3O3S/c1-27-10-12-28(13-11-27)21-8-6-18(7-9-21)20-15-24-25(26-16-20)23(17-31-24)19-4-3-5-22(14-19)32(2,29)30/h3-9,14-17H,10-13H2,1-2H3
InChIKeyTVBMZULNXYBJLL-UHFFFAOYSA-N
MW447.56 g/mol
LogP4.32
Rot. Bonds4

About 6-[4-(4-methylpiperazin-1-yl)phenyl]-3-(3-methylsulfonylphenyl)furo[3,2-b]pyridine

6-[4-(4-methylpiperazin-1-yl)phenyl]-3-(3-methylsulfonylphenyl)furo[3,2-b]pyridine (PubChem CID 171471569) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 g/mol. Its IUPAC name is 6-[4-(4-methylpiperazin-1-yl)phenyl]-3-(3-methylsulfonylphenyl)furo[3,2-b]pyridine.

Molecular Properties

Compound Name6-[4-(4-methylpiperazin-1-yl)phenyl]-3-(3-methylsulfonylphenyl)furo[3,2-b]pyridine
PubChem CID171471569
Molecular FormulaC25H25N3O3S
Molecular Weight447.56 g/mol
Exact Mass447.16
IUPAC Name6-[4-(4-methylpiperazin-1-yl)phenyl]-3-(3-methylsulfonylphenyl)furo[3,2-b]pyridine
SMILESCN1CCN(c2ccc(-c3cnc4c(-c5cccc(S(C)(=O)=O)c5)coc4c3)cc2)CC1
InChIInChI=1S/C25H25N3O3S/c1-27-10-12-28(13-11-27)21-8-6-18(7-9-21)20-15-24-25(26-16-20)23(17-31-24)19-4-3-5-22(14-19)32(2,29)30/h3-9,14-17H,10-13H2,1-2H3
InChIKeyTVBMZULNXYBJLL-UHFFFAOYSA-N
XLogP4.32
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-methylpiperazin-1-yl)phenyl]-3-(3-methylsulfonylphenyl)furo[3,2-b]pyridine?
The IUPAC name of 6-[4-(4-methylpiperazin-1-yl)phenyl]-3-(3-methylsulfonylphenyl)furo[3,2-b]pyridine (CID 171471569) is 6-[4-(4-methylpiperazin-1-yl)phenyl]-3-(3-methylsulfonylphenyl)furo[3,2-b]pyridine.
What is the SMILES notation for 6-[4-(4-methylpiperazin-1-yl)phenyl]-3-(3-methylsulfonylphenyl)furo[3,2-b]pyridine?
The canonical SMILES for 6-[4-(4-methylpiperazin-1-yl)phenyl]-3-(3-methylsulfonylphenyl)furo[3,2-b]pyridine is CN1CCN(c2ccc(-c3cnc4c(-c5cccc(S(C)(=O)=O)c5)coc4c3)cc2)CC1.
What is the InChIKey of 6-[4-(4-methylpiperazin-1-yl)phenyl]-3-(3-methylsulfonylphenyl)furo[3,2-b]pyridine?
The InChIKey is TVBMZULNXYBJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S/c1-27-10-12-28(13-11-27)21-8-6-18(7-9-21)20-15-24-25(26-16-20)23(17-31-24)19-4-3-5-22(14-19)32(2,29)30/h3-9,14-17H,10-13H2,1-2H3.
What are the key properties of 6-[4-(4-methylpiperazin-1-yl)phenyl]-3-(3-methylsulfonylphenyl)furo[3,2-b]pyridine?
6-[4-(4-methylpiperazin-1-yl)phenyl]-3-(3-methylsulfonylphenyl)furo[3,2-b]pyridine has a molecular weight of 447.56 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-methylpiperazin-1-yl)phenyl]-3-(3-methylsulfonylphenyl)furo[3,2-b]pyridine is sourced from PubChem (CID 171471569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).