5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-(oxolan-3-yloxy)benzonitrile

C28H30N6O3 — CID 138561764

IUPAC5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-(oxolan-3-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1OC1CCOC1
InChIInChI=1S/C28H30N6O3/c29-16-21-15-20(1-6-27(21)37-25-8-14-35-19-25)26-7-9-30-28(32-26)31-22-2-4-23(5-3-22)33-10-12-34(13-11-33)24-17-36-18-24/h1-7,9,15,24-25H,8,10-14,17-19H2,(H,30,31,32)
InChIKeyXSSCNENIVUUBEN-UHFFFAOYSA-N
MW498.59 g/mol
LogP3.45
Rot. Bonds7

About 5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-(oxolan-3-yloxy)benzonitrile

5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-(oxolan-3-yloxy)benzonitrile (PubChem CID 138561764) has the molecular formula C28H30N6O3 and a molecular weight of 498.59 g/mol. Its IUPAC name is 5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-(oxolan-3-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-(oxolan-3-yloxy)benzonitrile
PubChem CID138561764
Molecular FormulaC28H30N6O3
Molecular Weight498.59 g/mol
Exact Mass498.24
IUPAC Name5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-(oxolan-3-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1OC1CCOC1
InChIInChI=1S/C28H30N6O3/c29-16-21-15-20(1-6-27(21)37-25-8-14-35-19-25)26-7-9-30-28(32-26)31-22-2-4-23(5-3-22)33-10-12-34(13-11-33)24-17-36-18-24/h1-7,9,15,24-25H,8,10-14,17-19H2,(H,30,31,32)
InChIKeyXSSCNENIVUUBEN-UHFFFAOYSA-N
XLogP3.45
TPSA95.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.59
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]-2-[(3S)-oxolan-3-yl]oxybenzonitrile
CID 118979869
5-[2-(4-aminoanilino)pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 67114718
2-(oxan-4-yloxy)-5-[2-(pyridin-4-ylamino)pyrimidin-4-yl]benzonitrile
CID 66571025
5-[2-[(2-morpholin-4-yl-4-pyridinyl)amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 66571150
2-(oxan-4-yloxy)-5-[2-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]benzonitrile
CID 66570879
tert-butyl 4-[2-cyano-4-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]phenoxy]-3,3-difluoropiperidine-1-carboxylate
CID 138576545
2-(oxan-4-yloxy)-5-[2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)amino]pyrimidin-4-yl]benzonitrile
CID 66570877
2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzonitrile
CID 67114489
5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]-2-[(3S)-6-oxopiperidin-3-yl]oxybenzonitrile
CID 118979206
5-[2-[3-(3-hydroxypyrrolidin-1-yl)anilino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 67114575
2-[1-(3-hydroxypropanoyl)azetidin-3-yl]oxy-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzonitrile
CID 51357283
2-(1-methylazepan-4-yl)oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
CID 145052584

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-(oxolan-3-yloxy)benzonitrile?
The IUPAC name of 5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-(oxolan-3-yloxy)benzonitrile (CID 138561764) is 5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-(oxolan-3-yloxy)benzonitrile.
What is the SMILES notation for 5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-(oxolan-3-yloxy)benzonitrile?
The canonical SMILES for 5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-(oxolan-3-yloxy)benzonitrile is N#Cc1cc(-c2ccnc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1OC1CCOC1.
What is the InChIKey of 5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-(oxolan-3-yloxy)benzonitrile?
The InChIKey is XSSCNENIVUUBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O3/c29-16-21-15-20(1-6-27(21)37-25-8-14-35-19-25)26-7-9-30-28(32-26)31-22-2-4-23(5-3-22)33-10-12-34(13-11-33)24-17-36-18-24/h1-7,9,15,24-25H,8,10-14,17-19H2,(H,30,31,32).
What are the key properties of 5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-(oxolan-3-yloxy)benzonitrile?
5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-(oxolan-3-yloxy)benzonitrile has a molecular weight of 498.59 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-(oxolan-3-yloxy)benzonitrile is sourced from PubChem (CID 138561764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).