5-[2-[(6-chloro-3-pyridinyl)methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[[6-[(E)-3-morpholin-4-ylprop-1-enyl]-3-pyridinyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile

C51H50ClN9O5 — CID 158254340

IUPAC5-[2-[(6-chloro-3-pyridinyl)methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[[6-[(E)-3-morpholin-4-ylprop-1-enyl]-3-pyridinyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ccnc(Cc3ccc(/C=C/CN4CCOCC4)nc3)n2)ccc1OC1CCOCC1.N#Cc1cc(-c2ccnc(Cc3ccc(Cl)nc3)n2)ccc1OC1CCOCC1
InChIInChI=1S/C29H31N5O3.C22H19ClN4O2/c30-20-24-19-23(4-6-28(24)37-26-8-14-35-15-9-26)27-7-10-31-29(33-27)18-22-3-5-25(32-21-22)2-1-11-34-12-16-36-17-13-34;23-21-4-1-15(14-26-21)11-22-25-8-5-19(27-22)16-2-3-20(17(12-16)13-24)29-18-6-9-28-10-7-18/h1-7,10,19,21,26H,8-9,11-18H2;1-5,8,12,14,18H,6-7,9-11H2/b2-1+;
InChIKeyGHCBOPCKJLXBIU-TYYBGVCCSA-N
MW904.47 g/mol
LogP8.12
Rot. Bonds13

About 5-[2-[(6-chloro-3-pyridinyl)methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[[6-[(E)-3-morpholin-4-ylprop-1-enyl]-3-pyridinyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile

5-[2-[(6-chloro-3-pyridinyl)methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[[6-[(E)-3-morpholin-4-ylprop-1-enyl]-3-pyridinyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 158254340) has the molecular formula C51H50ClN9O5 and a molecular weight of 904.47 g/mol. Its IUPAC name is 5-[2-[(6-chloro-3-pyridinyl)methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[[6-[(E)-3-morpholin-4-ylprop-1-enyl]-3-pyridinyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[2-[(6-chloro-3-pyridinyl)methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[[6-[(E)-3-morpholin-4-ylprop-1-enyl]-3-pyridinyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID158254340
Molecular FormulaC51H50ClN9O5
Molecular Weight904.47 g/mol
Exact Mass903.36
IUPAC Name5-[2-[(6-chloro-3-pyridinyl)methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[[6-[(E)-3-morpholin-4-ylprop-1-enyl]-3-pyridinyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ccnc(Cc3ccc(/C=C/CN4CCOCC4)nc3)n2)ccc1OC1CCOCC1.N#Cc1cc(-c2ccnc(Cc3ccc(Cl)nc3)n2)ccc1OC1CCOCC1
InChIInChI=1S/C29H31N5O3.C22H19ClN4O2/c30-20-24-19-23(4-6-28(24)37-26-8-14-35-15-9-26)27-7-10-31-29(33-27)18-22-3-5-25(32-21-22)2-1-11-34-12-16-36-17-13-34;23-21-4-1-15(14-26-21)11-22-25-8-5-19(27-22)16-2-3-20(17(12-16)13-24)29-18-6-9-28-10-7-18/h1-7,10,19,21,26H,8-9,11-18H2;1-5,8,12,14,18H,6-7,9-11H2/b2-1+;
InChIKeyGHCBOPCKJLXBIU-TYYBGVCCSA-N
XLogP8.12
TPSA174.31 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500904.47
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 5-[2-[(6-chloro-3-pyridinyl)methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[[6-[(E)-3-morpholin-4-ylprop-1-enyl]-3-pyridinyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile with MolForge

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Related Compounds

5-(2-((4-Morpholinophenyl)amino)pyrimidin-4-yl)-2-((tetrahydro-2H-pyran-4-yl)oxy)benzonitrile
CID 51049969
5-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-ethoxybenzonitrile
CID 57441900
5-[2-[[6-Methoxy-5-(1,2,3,6-tetrahydropyridin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 90332045
5-[2,4-Bis-((S)-3-methyl-morpholin-4-yl)-pyrido[2,3-d]pyrimidin-7-yl]-2-isopropoxy-benzonitrile
CID 57441902
US10072001, Example 155
CID 118537810
US11440899, Example 15
CID 138561995
US11440899, Example 18
CID 138562028
US11440899, Example 33
CID 138562036
US11440899, Example 36
CID 138562105
1-[4-(3-Chlorophenyl)-5H-chromeno[4,3-D]pyrimidin-2-YL]-4-(pyridin-2-YL)piperazine
CID 16061399
4-[4-[(2R)-4-(3-chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]morpholine
CID 57761364
4-[4-[4-(3-Chloro-2-pyridinyl)-2-methylpiperazin-1-yl]-6-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]morpholine
CID 90785493

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(6-chloro-3-pyridinyl)methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[[6-[(E)-3-morpholin-4-ylprop-1-enyl]-3-pyridinyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[2-[(6-chloro-3-pyridinyl)methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[[6-[(E)-3-morpholin-4-ylprop-1-enyl]-3-pyridinyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 158254340) is 5-[2-[(6-chloro-3-pyridinyl)methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[[6-[(E)-3-morpholin-4-ylprop-1-enyl]-3-pyridinyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[2-[(6-chloro-3-pyridinyl)methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[[6-[(E)-3-morpholin-4-ylprop-1-enyl]-3-pyridinyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[2-[(6-chloro-3-pyridinyl)methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[[6-[(E)-3-morpholin-4-ylprop-1-enyl]-3-pyridinyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is N#Cc1cc(-c2ccnc(Cc3ccc(/C=C/CN4CCOCC4)nc3)n2)ccc1OC1CCOCC1.N#Cc1cc(-c2ccnc(Cc3ccc(Cl)nc3)n2)ccc1OC1CCOCC1.
What is the InChIKey of 5-[2-[(6-chloro-3-pyridinyl)methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[[6-[(E)-3-morpholin-4-ylprop-1-enyl]-3-pyridinyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is GHCBOPCKJLXBIU-TYYBGVCCSA-N. The full InChI is InChI=1S/C29H31N5O3.C22H19ClN4O2/c30-20-24-19-23(4-6-28(24)37-26-8-14-35-15-9-26)27-7-10-31-29(33-27)18-22-3-5-25(32-21-22)2-1-11-34-12-16-36-17-13-34;23-21-4-1-15(14-26-21)11-22-25-8-5-19(27-22)16-2-3-20(17(12-16)13-24)29-18-6-9-28-10-7-18/h1-7,10,19,21,26H,8-9,11-18H2;1-5,8,12,14,18H,6-7,9-11H2/b2-1+;.
What are the key properties of 5-[2-[(6-chloro-3-pyridinyl)methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[[6-[(E)-3-morpholin-4-ylprop-1-enyl]-3-pyridinyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[2-[(6-chloro-3-pyridinyl)methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[[6-[(E)-3-morpholin-4-ylprop-1-enyl]-3-pyridinyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 904.47 g/mol, XLogP of 8.12, 13 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(6-chloro-3-pyridinyl)methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-[[6-[(E)-3-morpholin-4-ylprop-1-enyl]-3-pyridinyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 158254340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).