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

C26H26N6O2 — CID 173470533

IUPAC5-[2-[4-(1-amino-3-methyliminoprop-1-en-2-yl)anilino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESC/N=C/C(=CN)c1ccc(Nc2nccc(-c3ccc(OC4CCOCC4)c(C#N)c3)n2)cc1
InChIInChI=1S/C26H26N6O2/c1-29-17-21(16-28)18-2-5-22(6-3-18)31-26-30-11-8-24(32-26)19-4-7-25(20(14-19)15-27)34-23-9-12-33-13-10-23/h2-8,11,14,16-17,23H,9-10,12-13,28H2,1H3,(H,30,31,32)/b21-16?,29-17+
InChIKeySXHYENSQLSCGDM-XJVAXNAHSA-N
MW454.53 g/mol
LogP4.32
Rot. Bonds7

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

5-[2-[4-(1-amino-3-methyliminoprop-1-en-2-yl)anilino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 173470533) has the molecular formula C26H26N6O2 and a molecular weight of 454.53 g/mol. Its IUPAC name is 5-[2-[4-(1-amino-3-methyliminoprop-1-en-2-yl)anilino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[2-[4-(1-amino-3-methyliminoprop-1-en-2-yl)anilino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID173470533
Molecular FormulaC26H26N6O2
Molecular Weight454.53 g/mol
Exact Mass454.21
IUPAC Name5-[2-[4-(1-amino-3-methyliminoprop-1-en-2-yl)anilino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESC/N=C/C(=CN)c1ccc(Nc2nccc(-c3ccc(OC4CCOCC4)c(C#N)c3)n2)cc1
InChIInChI=1S/C26H26N6O2/c1-29-17-21(16-28)18-2-5-22(6-3-18)31-26-30-11-8-24(32-26)19-4-7-25(20(14-19)15-27)34-23-9-12-33-13-10-23/h2-8,11,14,16-17,23H,9-10,12-13,28H2,1H3,(H,30,31,32)/b21-16?,29-17+
InChIKeySXHYENSQLSCGDM-XJVAXNAHSA-N
XLogP4.32
TPSA118.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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
4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]-2-methoxybenzamide
CID 67114623
N-[[4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenyl]methyl]methanesulfonamide
CID 67115599
5-[2-[(2-morpholin-4-yl-4-pyridinyl)amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 66571150
4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide
CID 67114658
5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 71295372
tert-butyl N-[[4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenyl]methyl]carbamate
CID 67114689
2-(oxan-4-yloxy)-5-[2-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]benzonitrile
CID 66570879
2-(oxan-4-yloxy)-5-[2-[(6-oxo-1H-pyridazin-3-yl)amino]pyrimidin-4-yl]benzonitrile
CID 71295114
2-(oxan-4-yloxy)-5-[2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)amino]pyrimidin-4-yl]benzonitrile
CID 66570877
2-(oxan-4-yloxy)-5-[2-[[2-(1H-pyrazol-4-yl)-4-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
CID 66571512

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(1-amino-3-methyliminoprop-1-en-2-yl)anilino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[2-[4-(1-amino-3-methyliminoprop-1-en-2-yl)anilino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 173470533) is 5-[2-[4-(1-amino-3-methyliminoprop-1-en-2-yl)anilino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[2-[4-(1-amino-3-methyliminoprop-1-en-2-yl)anilino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[2-[4-(1-amino-3-methyliminoprop-1-en-2-yl)anilino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is C/N=C/C(=CN)c1ccc(Nc2nccc(-c3ccc(OC4CCOCC4)c(C#N)c3)n2)cc1.
What is the InChIKey of 5-[2-[4-(1-amino-3-methyliminoprop-1-en-2-yl)anilino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is SXHYENSQLSCGDM-XJVAXNAHSA-N. The full InChI is InChI=1S/C26H26N6O2/c1-29-17-21(16-28)18-2-5-22(6-3-18)31-26-30-11-8-24(32-26)19-4-7-25(20(14-19)15-27)34-23-9-12-33-13-10-23/h2-8,11,14,16-17,23H,9-10,12-13,28H2,1H3,(H,30,31,32)/b21-16?,29-17+.
What are the key properties of 5-[2-[4-(1-amino-3-methyliminoprop-1-en-2-yl)anilino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[2-[4-(1-amino-3-methyliminoprop-1-en-2-yl)anilino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 454.53 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(1-amino-3-methyliminoprop-1-en-2-yl)anilino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 173470533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).