2-(oxan-4-yloxy)-5-[2-[(4-piperidin-4-ylpyrimidin-2-yl)amino]-4-pyridinyl]benzonitrile

C26H28N6O2 — CID 71295205

IUPAC2-(oxan-4-yloxy)-5-[2-[(4-piperidin-4-ylpyrimidin-2-yl)amino]-4-pyridinyl]benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3nccc(C4CCNCC4)n3)c2)ccc1OC1CCOCC1
InChIInChI=1S/C26H28N6O2/c27-17-21-15-19(1-2-24(21)34-22-7-13-33-14-8-22)20-5-11-29-25(16-20)32-26-30-12-6-23(31-26)18-3-9-28-10-4-18/h1-2,5-6,11-12,15-16,18,22,28H,3-4,7-10,13-14H2,(H,29,30,31,32)
InChIKeyCGELHDCKISPXTF-UHFFFAOYSA-N
MW456.55 g/mol
LogP4.18
Rot. Bonds6

About 2-(oxan-4-yloxy)-5-[2-[(4-piperidin-4-ylpyrimidin-2-yl)amino]-4-pyridinyl]benzonitrile

2-(oxan-4-yloxy)-5-[2-[(4-piperidin-4-ylpyrimidin-2-yl)amino]-4-pyridinyl]benzonitrile (PubChem CID 71295205) has the molecular formula C26H28N6O2 and a molecular weight of 456.55 g/mol. Its IUPAC name is 2-(oxan-4-yloxy)-5-[2-[(4-piperidin-4-ylpyrimidin-2-yl)amino]-4-pyridinyl]benzonitrile.

Molecular Properties

Compound Name2-(oxan-4-yloxy)-5-[2-[(4-piperidin-4-ylpyrimidin-2-yl)amino]-4-pyridinyl]benzonitrile
PubChem CID71295205
Molecular FormulaC26H28N6O2
Molecular Weight456.55 g/mol
Exact Mass456.23
IUPAC Name2-(oxan-4-yloxy)-5-[2-[(4-piperidin-4-ylpyrimidin-2-yl)amino]-4-pyridinyl]benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3nccc(C4CCNCC4)n3)c2)ccc1OC1CCOCC1
InChIInChI=1S/C26H28N6O2/c27-17-21-15-19(1-2-24(21)34-22-7-13-33-14-8-22)20-5-11-29-25(16-20)32-26-30-12-6-23(31-26)18-3-9-28-10-4-18/h1-2,5-6,11-12,15-16,18,22,28H,3-4,7-10,13-14H2,(H,29,30,31,32)
InChIKeyCGELHDCKISPXTF-UHFFFAOYSA-N
XLogP4.18
TPSA104.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-(oxan-4-yloxy)-5-[2-[(4-piperidin-4-ylpyrimidin-2-yl)amino]-4-pyridinyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-Ethyl-5-{3-[2-Methoxy-5-(Pyridin-4-Yl)phenyl]prop-1-Yn-1-Yl}pyrimidine-2,4-Diamine
CID 57149549
6-Ethyl-5-[3-(3-methoxy-5-pyridin-4-ylphenyl)but-1-ynyl]pyrimidine-2,4-diamine
CID 71525312
5-[3-(3-Methoxy-5-pyridin-4-ylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine
CID 71560291
3-{2-Methoxy-6-[2-(4-methoxy-phenyl)-ethylamino]-pyrimidin-4-yl}-benzonitrile
CID 11660493
6-Ethyl-5-[3-(2-methoxy-5-pyridin-4-ylphenyl)but-1-ynyl]pyrimidine-2,4-diamine
CID 118753247
6-Ethyl-5-[3-[2-methoxy-5-(1-oxidopyridin-1-ium-4-yl)phenyl]but-1-ynyl]pyrimidine-2,4-diamine
CID 118753249
6-Ethyl-5-{(3r)-3-[3-Methoxy-5-(Pyridin-4-Yl)phenyl]but-1-Yn-1-Yl}pyrimidine-2,4-Diamine
CID 56955942
IKK epsilon-IN-1
CID 51049969
2-(6-(4-(4-Aminopyrimidin-2-yloxy)piperidin-1-yl)-5-fluoropyrimidin-4-yloxy)benzonitrile
CID 46879893
4-(4-Methoxyphenyl)-6-(4-methylpiperazino)-2-(2-pyridinyl)-5-pyrimidinecarbonitrile
CID 3379226
2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-pyridin-4-ylpyrimidin-4-amine
CID 11667189
6-isoquinolin-5-yl-2-methoxy-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine
CID 11668164

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-yloxy)-5-[2-[(4-piperidin-4-ylpyrimidin-2-yl)amino]-4-pyridinyl]benzonitrile?
The IUPAC name of 2-(oxan-4-yloxy)-5-[2-[(4-piperidin-4-ylpyrimidin-2-yl)amino]-4-pyridinyl]benzonitrile (CID 71295205) is 2-(oxan-4-yloxy)-5-[2-[(4-piperidin-4-ylpyrimidin-2-yl)amino]-4-pyridinyl]benzonitrile.
What is the SMILES notation for 2-(oxan-4-yloxy)-5-[2-[(4-piperidin-4-ylpyrimidin-2-yl)amino]-4-pyridinyl]benzonitrile?
The canonical SMILES for 2-(oxan-4-yloxy)-5-[2-[(4-piperidin-4-ylpyrimidin-2-yl)amino]-4-pyridinyl]benzonitrile is N#Cc1cc(-c2ccnc(Nc3nccc(C4CCNCC4)n3)c2)ccc1OC1CCOCC1.
What is the InChIKey of 2-(oxan-4-yloxy)-5-[2-[(4-piperidin-4-ylpyrimidin-2-yl)amino]-4-pyridinyl]benzonitrile?
The InChIKey is CGELHDCKISPXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O2/c27-17-21-15-19(1-2-24(21)34-22-7-13-33-14-8-22)20-5-11-29-25(16-20)32-26-30-12-6-23(31-26)18-3-9-28-10-4-18/h1-2,5-6,11-12,15-16,18,22,28H,3-4,7-10,13-14H2,(H,29,30,31,32).
What are the key properties of 2-(oxan-4-yloxy)-5-[2-[(4-piperidin-4-ylpyrimidin-2-yl)amino]-4-pyridinyl]benzonitrile?
2-(oxan-4-yloxy)-5-[2-[(4-piperidin-4-ylpyrimidin-2-yl)amino]-4-pyridinyl]benzonitrile has a molecular weight of 456.55 g/mol, XLogP of 4.18, 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-[(4-piperidin-4-ylpyrimidin-2-yl)amino]-4-pyridinyl]benzonitrile is sourced from PubChem (CID 71295205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).