2-(oxan-4-yloxy)-5-[2-[(1-pyrrolidin-3-ylpyrazol-4-yl)amino]-4-pyridinyl]benzonitrile

C24H26N6O2 — CID 71295254

IUPAC2-(oxan-4-yloxy)-5-[2-[(1-pyrrolidin-3-ylpyrazol-4-yl)amino]-4-pyridinyl]benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3cnn(C4CCNC4)c3)c2)ccc1OC1CCOCC1
InChIInChI=1S/C24H26N6O2/c25-13-19-11-17(1-2-23(19)32-22-5-9-31-10-6-22)18-3-8-27-24(12-18)29-20-14-28-30(16-20)21-4-7-26-15-21/h1-3,8,11-12,14,16,21-22,26H,4-7,9-10,15H2,(H,27,29)
InChIKeyIQRLNHJUFLQKGU-UHFFFAOYSA-N
MW430.51 g/mol
LogP3.65
Rot. Bonds6

About 2-(oxan-4-yloxy)-5-[2-[(1-pyrrolidin-3-ylpyrazol-4-yl)amino]-4-pyridinyl]benzonitrile

2-(oxan-4-yloxy)-5-[2-[(1-pyrrolidin-3-ylpyrazol-4-yl)amino]-4-pyridinyl]benzonitrile (PubChem CID 71295254) has the molecular formula C24H26N6O2 and a molecular weight of 430.51 g/mol. Its IUPAC name is 2-(oxan-4-yloxy)-5-[2-[(1-pyrrolidin-3-ylpyrazol-4-yl)amino]-4-pyridinyl]benzonitrile.

Molecular Properties

Compound Name2-(oxan-4-yloxy)-5-[2-[(1-pyrrolidin-3-ylpyrazol-4-yl)amino]-4-pyridinyl]benzonitrile
PubChem CID71295254
Molecular FormulaC24H26N6O2
Molecular Weight430.51 g/mol
Exact Mass430.21
IUPAC Name2-(oxan-4-yloxy)-5-[2-[(1-pyrrolidin-3-ylpyrazol-4-yl)amino]-4-pyridinyl]benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3cnn(C4CCNC4)c3)c2)ccc1OC1CCOCC1
InChIInChI=1S/C24H26N6O2/c25-13-19-11-17(1-2-23(19)32-22-5-9-31-10-6-22)18-3-8-27-24(12-18)29-20-14-28-30(16-20)21-4-7-26-15-21/h1-3,8,11-12,14,16,21-22,26H,4-7,9-10,15H2,(H,27,29)
InChIKeyIQRLNHJUFLQKGU-UHFFFAOYSA-N
XLogP3.65
TPSA97.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-yloxy)-5-[2-[(1-pyrrolidin-3-ylpyrazol-4-yl)amino]-4-pyridinyl]benzonitrile?
The IUPAC name of 2-(oxan-4-yloxy)-5-[2-[(1-pyrrolidin-3-ylpyrazol-4-yl)amino]-4-pyridinyl]benzonitrile (CID 71295254) is 2-(oxan-4-yloxy)-5-[2-[(1-pyrrolidin-3-ylpyrazol-4-yl)amino]-4-pyridinyl]benzonitrile.
What is the SMILES notation for 2-(oxan-4-yloxy)-5-[2-[(1-pyrrolidin-3-ylpyrazol-4-yl)amino]-4-pyridinyl]benzonitrile?
The canonical SMILES for 2-(oxan-4-yloxy)-5-[2-[(1-pyrrolidin-3-ylpyrazol-4-yl)amino]-4-pyridinyl]benzonitrile is N#Cc1cc(-c2ccnc(Nc3cnn(C4CCNC4)c3)c2)ccc1OC1CCOCC1.
What is the InChIKey of 2-(oxan-4-yloxy)-5-[2-[(1-pyrrolidin-3-ylpyrazol-4-yl)amino]-4-pyridinyl]benzonitrile?
The InChIKey is IQRLNHJUFLQKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O2/c25-13-19-11-17(1-2-23(19)32-22-5-9-31-10-6-22)18-3-8-27-24(12-18)29-20-14-28-30(16-20)21-4-7-26-15-21/h1-3,8,11-12,14,16,21-22,26H,4-7,9-10,15H2,(H,27,29).
What are the key properties of 2-(oxan-4-yloxy)-5-[2-[(1-pyrrolidin-3-ylpyrazol-4-yl)amino]-4-pyridinyl]benzonitrile?
2-(oxan-4-yloxy)-5-[2-[(1-pyrrolidin-3-ylpyrazol-4-yl)amino]-4-pyridinyl]benzonitrile has a molecular weight of 430.51 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-yloxy)-5-[2-[(1-pyrrolidin-3-ylpyrazol-4-yl)amino]-4-pyridinyl]benzonitrile is sourced from PubChem (CID 71295254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).