5-[2-[3-(3-hydroxypyrrolidin-1-yl)anilino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile

C26H27N5O3 — CID 67114575

IUPAC5-[2-[3-(3-hydroxypyrrolidin-1-yl)anilino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3cccc(N4CCC(O)C4)c3)n2)ccc1OC1CCOCC1
InChIInChI=1S/C26H27N5O3/c27-16-19-14-18(4-5-25(19)34-23-8-12-33-13-9-23)24-6-10-28-26(30-24)29-20-2-1-3-21(15-20)31-11-7-22(32)17-31/h1-6,10,14-15,22-23,32H,7-9,11-13,17H2,(H,28,29,30)
InChIKeyRJBUQFGLUZGTAE-UHFFFAOYSA-N
MW457.53 g/mol
LogP3.89
Rot. Bonds6

About 5-[2-[3-(3-hydroxypyrrolidin-1-yl)anilino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile

5-[2-[3-(3-hydroxypyrrolidin-1-yl)anilino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 67114575) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is 5-[2-[3-(3-hydroxypyrrolidin-1-yl)anilino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[2-[3-(3-hydroxypyrrolidin-1-yl)anilino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID67114575
Molecular FormulaC26H27N5O3
Molecular Weight457.53 g/mol
Exact Mass457.21
IUPAC Name5-[2-[3-(3-hydroxypyrrolidin-1-yl)anilino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3cccc(N4CCC(O)C4)c3)n2)ccc1OC1CCOCC1
InChIInChI=1S/C26H27N5O3/c27-16-19-14-18(4-5-25(19)34-23-8-12-33-13-9-23)24-6-10-28-26(30-24)29-20-2-1-3-21(15-20)31-11-7-22(32)17-31/h1-6,10,14-15,22-23,32H,7-9,11-13,17H2,(H,28,29,30)
InChIKeyRJBUQFGLUZGTAE-UHFFFAOYSA-N
XLogP3.89
TPSA103.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[2-[3-(3-hydroxypyrrolidin-1-yl)anilino]pyrimidin-4-yl]-2-(oxan-4-yloxy)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

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-(pyridin-4-ylamino)pyrimidin-4-yl]benzonitrile
CID 66571025
5-[4-(3-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]-2-(oxan-4-yloxy)benzonitrile
CID 118979166
2-(oxan-4-yloxy)-5-[2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)amino]pyrimidin-4-yl]benzonitrile
CID 66570877
N-[3-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenyl]-3-(dimethylamino)pyrrolidine-1-carboxamide
CID 67114591
5-[2-(4-aminoanilino)pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 67114718
N-[3-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenyl]-1-methylpyrazole-3-carboxamide
CID 67114837
2-(oxan-4-yloxy)-5-[2-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]benzonitrile
CID 66570879
5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-4-yl]-2-(oxolan-3-yloxy)benzonitrile
CID 138561764
2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzonitrile
CID 67114489
2-(oxan-4-yloxy)-5-[2-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
CID 66571512
4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]-2-methoxybenzamide
CID 67114623

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-(3-hydroxypyrrolidin-1-yl)anilino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[2-[3-(3-hydroxypyrrolidin-1-yl)anilino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 67114575) is 5-[2-[3-(3-hydroxypyrrolidin-1-yl)anilino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[2-[3-(3-hydroxypyrrolidin-1-yl)anilino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[2-[3-(3-hydroxypyrrolidin-1-yl)anilino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is N#Cc1cc(-c2ccnc(Nc3cccc(N4CCC(O)C4)c3)n2)ccc1OC1CCOCC1.
What is the InChIKey of 5-[2-[3-(3-hydroxypyrrolidin-1-yl)anilino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is RJBUQFGLUZGTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3/c27-16-19-14-18(4-5-25(19)34-23-8-12-33-13-9-23)24-6-10-28-26(30-24)29-20-2-1-3-21(15-20)31-11-7-22(32)17-31/h1-6,10,14-15,22-23,32H,7-9,11-13,17H2,(H,28,29,30).
What are the key properties of 5-[2-[3-(3-hydroxypyrrolidin-1-yl)anilino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[2-[3-(3-hydroxypyrrolidin-1-yl)anilino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 457.53 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-(3-hydroxypyrrolidin-1-yl)anilino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 67114575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).