5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-(2-piperidin-4-ylethoxy)benzonitrile

C28H32N6O2 — CID 67115700

IUPAC5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-(2-piperidin-4-ylethoxy)benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)ccc1OCCC1CCNCC1
InChIInChI=1S/C28H32N6O2/c29-20-23-19-22(1-6-27(23)36-16-10-21-7-11-30-12-8-21)26-9-13-31-28(33-26)32-24-2-4-25(5-3-24)34-14-17-35-18-15-34/h1-6,9,13,19,21,30H,7-8,10-12,14-18H2,(H,31,32,33)
InChIKeyILBFNOLKPZZPSA-UHFFFAOYSA-N
MW484.60 g/mol
LogP4.36
Rot. Bonds8

About 5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-(2-piperidin-4-ylethoxy)benzonitrile

5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-(2-piperidin-4-ylethoxy)benzonitrile (PubChem CID 67115700) has the molecular formula C28H32N6O2 and a molecular weight of 484.60 g/mol. Its IUPAC name is 5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-(2-piperidin-4-ylethoxy)benzonitrile.

Molecular Properties

Compound Name5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-(2-piperidin-4-ylethoxy)benzonitrile
PubChem CID67115700
Molecular FormulaC28H32N6O2
Molecular Weight484.60 g/mol
Exact Mass484.26
IUPAC Name5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-(2-piperidin-4-ylethoxy)benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)ccc1OCCC1CCNCC1
InChIInChI=1S/C28H32N6O2/c29-20-23-19-22(1-6-27(23)36-16-10-21-7-11-30-12-8-21)26-9-13-31-28(33-26)32-24-2-4-25(5-3-24)34-14-17-35-18-15-34/h1-6,9,13,19,21,30H,7-8,10-12,14-18H2,(H,31,32,33)
InChIKeyILBFNOLKPZZPSA-UHFFFAOYSA-N
XLogP4.36
TPSA95.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-(2-hydroxy-2-methylpropoxy)-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzonitrile
CID 67115632
2-chloro-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzonitrile
CID 25061946
2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzonitrile
CID 67114489
2-(cyclopropylmethoxy)-5-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]benzonitrile
CID 67114773
N-[2-cyano-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-4-(hydroxymethyl)piperidine-1-carboxamide
CID 51357563
2-[1-(3-hydroxypropanoyl)azetidin-3-yl]oxy-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzonitrile
CID 51357283
5-[4-(4-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile
CID 118980062
5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-(oxolan-3-yloxy)benzonitrile
CID 138561764
5-[2-[4-fluoro-3-(2-piperazin-1-ylethoxy)anilino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 67114649
5-[2-[(2-morpholin-4-yl-4-pyridinyl)amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 66571150
N-[2-cyano-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-N-methylsulfonylmethanesulfonamide
CID 118555520
N-[2-cyano-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-2,2,3,3-tetrafluoropropanamide
CID 88898270

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-(2-piperidin-4-ylethoxy)benzonitrile?
The IUPAC name of 5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-(2-piperidin-4-ylethoxy)benzonitrile (CID 67115700) is 5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-(2-piperidin-4-ylethoxy)benzonitrile.
What is the SMILES notation for 5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-(2-piperidin-4-ylethoxy)benzonitrile?
The canonical SMILES for 5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-(2-piperidin-4-ylethoxy)benzonitrile is N#Cc1cc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)ccc1OCCC1CCNCC1.
What is the InChIKey of 5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-(2-piperidin-4-ylethoxy)benzonitrile?
The InChIKey is ILBFNOLKPZZPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O2/c29-20-23-19-22(1-6-27(23)36-16-10-21-7-11-30-12-8-21)26-9-13-31-28(33-26)32-24-2-4-25(5-3-24)34-14-17-35-18-15-34/h1-6,9,13,19,21,30H,7-8,10-12,14-18H2,(H,31,32,33).
What are the key properties of 5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-(2-piperidin-4-ylethoxy)benzonitrile?
5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-(2-piperidin-4-ylethoxy)benzonitrile has a molecular weight of 484.60 g/mol, XLogP of 4.36, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-(2-piperidin-4-ylethoxy)benzonitrile is sourced from PubChem (CID 67115700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).