2-(oxan-4-yloxy)-5-[2-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]benzonitrile

C25H26N6O2 — CID 66570879

IUPAC2-(oxan-4-yloxy)-5-[2-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3ccc(N4CCCC4)nc3)n2)ccc1OC1CCOCC1
InChIInChI=1S/C25H26N6O2/c26-16-19-15-18(3-5-23(19)33-21-8-13-32-14-9-21)22-7-10-27-25(30-22)29-20-4-6-24(28-17-20)31-11-1-2-12-31/h3-7,10,15,17,21H,1-2,8-9,11-14H2,(H,27,29,30)
InChIKeyHRJNMIXJSGCBIB-UHFFFAOYSA-N
MW442.52 g/mol
LogP4.31
Rot. Bonds6

About 2-(oxan-4-yloxy)-5-[2-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]benzonitrile

2-(oxan-4-yloxy)-5-[2-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]benzonitrile (PubChem CID 66570879) has the molecular formula C25H26N6O2 and a molecular weight of 442.52 g/mol. Its IUPAC name is 2-(oxan-4-yloxy)-5-[2-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-(oxan-4-yloxy)-5-[2-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]benzonitrile
PubChem CID66570879
Molecular FormulaC25H26N6O2
Molecular Weight442.52 g/mol
Exact Mass442.21
IUPAC Name2-(oxan-4-yloxy)-5-[2-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3ccc(N4CCCC4)nc3)n2)ccc1OC1CCOCC1
InChIInChI=1S/C25H26N6O2/c26-16-19-15-18(3-5-23(19)33-21-8-13-32-14-9-21)22-7-10-27-25(30-22)29-20-4-6-24(28-17-20)31-11-1-2-12-31/h3-7,10,15,17,21H,1-2,8-9,11-14H2,(H,27,29,30)
InChIKeyHRJNMIXJSGCBIB-UHFFFAOYSA-N
XLogP4.31
TPSA96.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-yloxy)-5-[2-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 2-(oxan-4-yloxy)-5-[2-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]benzonitrile (CID 66570879) is 2-(oxan-4-yloxy)-5-[2-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 2-(oxan-4-yloxy)-5-[2-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 2-(oxan-4-yloxy)-5-[2-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]benzonitrile is N#Cc1cc(-c2ccnc(Nc3ccc(N4CCCC4)nc3)n2)ccc1OC1CCOCC1.
What is the InChIKey of 2-(oxan-4-yloxy)-5-[2-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]benzonitrile?
The InChIKey is HRJNMIXJSGCBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O2/c26-16-19-15-18(3-5-23(19)33-21-8-13-32-14-9-21)22-7-10-27-25(30-22)29-20-4-6-24(28-17-20)31-11-1-2-12-31/h3-7,10,15,17,21H,1-2,8-9,11-14H2,(H,27,29,30).
What are the key properties of 2-(oxan-4-yloxy)-5-[2-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]benzonitrile?
2-(oxan-4-yloxy)-5-[2-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]benzonitrile has a molecular weight of 442.52 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-yloxy)-5-[2-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 66570879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).