5-[2-[3-(4-methylpiperazin-1-yl)phenyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile

C30H30N4O3 — CID 71679359

IUPAC5-[2-[3-(4-methylpiperazin-1-yl)phenyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCN1CCN(c2cccc(-c3cc4nccc(-c5ccc(OC6CCOCC6)c(C#N)c5)c4o3)c2)CC1
InChIInChI=1S/C30H30N4O3/c1-33-11-13-34(14-12-33)24-4-2-3-22(18-24)29-19-27-30(37-29)26(7-10-32-27)21-5-6-28(23(17-21)20-31)36-25-8-15-35-16-9-25/h2-7,10,17-19,25H,8-9,11-16H2,1H3
InChIKeyTUFOHIFNISQQHO-UHFFFAOYSA-N
MW494.60 g/mol
LogP5.34
Rot. Bonds5

About 5-[2-[3-(4-methylpiperazin-1-yl)phenyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile

5-[2-[3-(4-methylpiperazin-1-yl)phenyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 71679359) has the molecular formula C30H30N4O3 and a molecular weight of 494.60 g/mol. Its IUPAC name is 5-[2-[3-(4-methylpiperazin-1-yl)phenyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[2-[3-(4-methylpiperazin-1-yl)phenyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID71679359
Molecular FormulaC30H30N4O3
Molecular Weight494.60 g/mol
Exact Mass494.23
IUPAC Name5-[2-[3-(4-methylpiperazin-1-yl)phenyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCN1CCN(c2cccc(-c3cc4nccc(-c5ccc(OC6CCOCC6)c(C#N)c5)c4o3)c2)CC1
InChIInChI=1S/C30H30N4O3/c1-33-11-13-34(14-12-33)24-4-2-3-22(18-24)29-19-27-30(37-29)26(7-10-32-27)21-5-6-28(23(17-21)20-31)36-25-8-15-35-16-9-25/h2-7,10,17-19,25H,8-9,11-16H2,1H3
InChIKeyTUFOHIFNISQQHO-UHFFFAOYSA-N
XLogP5.34
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.60
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-(4-methylpiperazin-1-yl)phenyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[2-[3-(4-methylpiperazin-1-yl)phenyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile (CID 71679359) is 5-[2-[3-(4-methylpiperazin-1-yl)phenyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[2-[3-(4-methylpiperazin-1-yl)phenyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[2-[3-(4-methylpiperazin-1-yl)phenyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile is CN1CCN(c2cccc(-c3cc4nccc(-c5ccc(OC6CCOCC6)c(C#N)c5)c4o3)c2)CC1.
What is the InChIKey of 5-[2-[3-(4-methylpiperazin-1-yl)phenyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is TUFOHIFNISQQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O3/c1-33-11-13-34(14-12-33)24-4-2-3-22(18-24)29-19-27-30(37-29)26(7-10-32-27)21-5-6-28(23(17-21)20-31)36-25-8-15-35-16-9-25/h2-7,10,17-19,25H,8-9,11-16H2,1H3.
What are the key properties of 5-[2-[3-(4-methylpiperazin-1-yl)phenyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[2-[3-(4-methylpiperazin-1-yl)phenyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 494.60 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-(4-methylpiperazin-1-yl)phenyl]furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 71679359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).