4-[4-[4-amino-6-[(4-prop-2-enoylmorpholin-2-yl)methoxy]pyrimidin-5-yl]phenoxy]benzonitrile

C25H23N5O4 — CID 89266728

IUPAC4-[4-[4-amino-6-[(4-prop-2-enoylmorpholin-2-yl)methoxy]pyrimidin-5-yl]phenoxy]benzonitrile
SMILESC=CC(=O)N1CCOC(COc2ncnc(N)c2-c2ccc(Oc3ccc(C#N)cc3)cc2)C1
InChIInChI=1S/C25H23N5O4/c1-2-22(31)30-11-12-32-21(14-30)15-33-25-23(24(27)28-16-29-25)18-5-9-20(10-6-18)34-19-7-3-17(13-26)4-8-19/h2-10,16,21H,1,11-12,14-15H2,(H2,27,28,29)
InChIKeyFHOXQIJFLYZUQL-UHFFFAOYSA-N
MW457.49 g/mol
LogP3.18
Rot. Bonds7

About 4-[4-[4-amino-6-[(4-prop-2-enoylmorpholin-2-yl)methoxy]pyrimidin-5-yl]phenoxy]benzonitrile

4-[4-[4-amino-6-[(4-prop-2-enoylmorpholin-2-yl)methoxy]pyrimidin-5-yl]phenoxy]benzonitrile (PubChem CID 89266728) has the molecular formula C25H23N5O4 and a molecular weight of 457.49 g/mol. Its IUPAC name is 4-[4-[4-amino-6-[(4-prop-2-enoylmorpholin-2-yl)methoxy]pyrimidin-5-yl]phenoxy]benzonitrile.

Molecular Properties

Compound Name4-[4-[4-amino-6-[(4-prop-2-enoylmorpholin-2-yl)methoxy]pyrimidin-5-yl]phenoxy]benzonitrile
PubChem CID89266728
Molecular FormulaC25H23N5O4
Molecular Weight457.49 g/mol
Exact Mass457.18
IUPAC Name4-[4-[4-amino-6-[(4-prop-2-enoylmorpholin-2-yl)methoxy]pyrimidin-5-yl]phenoxy]benzonitrile
SMILESC=CC(=O)N1CCOC(COc2ncnc(N)c2-c2ccc(Oc3ccc(C#N)cc3)cc2)C1
InChIInChI=1S/C25H23N5O4/c1-2-22(31)30-11-12-32-21(14-30)15-33-25-23(24(27)28-16-29-25)18-5-9-20(10-6-18)34-19-7-3-17(13-26)4-8-19/h2-10,16,21H,1,11-12,14-15H2,(H2,27,28,29)
InChIKeyFHOXQIJFLYZUQL-UHFFFAOYSA-N
XLogP3.18
TPSA123.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(2R)-2-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxymethyl]morpholin-4-yl]prop-2-en-1-one
CID 89266837
4-[4-[4-amino-6-[(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)amino]pyrimidin-5-yl]phenoxy]benzonitrile
CID 86721846
1-[4-[6-amino-5-(4-pyridin-4-yloxyphenyl)pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 123448077
4-[4-[4-amino-6-[[2-(2-cyanoprop-2-enoyl)-2-azaspiro[3.3]heptan-6-yl]oxy]pyrimidin-5-yl]phenoxy]benzonitrile
CID 90225850
N-[4-(4-cyanophenoxy)phenyl]-2-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]acetamide
CID 172889642
2-[(3R)-3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxypiperidine-1-carbonyl]prop-2-enenitrile
CID 90225879
N-[2-(4-chlorophenoxy)ethyl]-2-[(2R)-4-prop-2-enoylmorpholin-2-yl]acetamide
CID 172889633
2-(4-prop-2-enoylmorpholin-2-yl)acetic acid
CID 66419978
1-[4-[[[6-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one
CID 86721779
(E)-1-[(3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 71092905
1-[4-[[[6-amino-5-(4-phenylmethoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one
CID 89266661
2-(4-methylphenoxy)-1-[(2S)-2-[(4-methylphenoxy)methyl]morpholin-4-yl]ethanone
CID 92757449

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-amino-6-[(4-prop-2-enoylmorpholin-2-yl)methoxy]pyrimidin-5-yl]phenoxy]benzonitrile?
The IUPAC name of 4-[4-[4-amino-6-[(4-prop-2-enoylmorpholin-2-yl)methoxy]pyrimidin-5-yl]phenoxy]benzonitrile (CID 89266728) is 4-[4-[4-amino-6-[(4-prop-2-enoylmorpholin-2-yl)methoxy]pyrimidin-5-yl]phenoxy]benzonitrile.
What is the SMILES notation for 4-[4-[4-amino-6-[(4-prop-2-enoylmorpholin-2-yl)methoxy]pyrimidin-5-yl]phenoxy]benzonitrile?
The canonical SMILES for 4-[4-[4-amino-6-[(4-prop-2-enoylmorpholin-2-yl)methoxy]pyrimidin-5-yl]phenoxy]benzonitrile is C=CC(=O)N1CCOC(COc2ncnc(N)c2-c2ccc(Oc3ccc(C#N)cc3)cc2)C1.
What is the InChIKey of 4-[4-[4-amino-6-[(4-prop-2-enoylmorpholin-2-yl)methoxy]pyrimidin-5-yl]phenoxy]benzonitrile?
The InChIKey is FHOXQIJFLYZUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O4/c1-2-22(31)30-11-12-32-21(14-30)15-33-25-23(24(27)28-16-29-25)18-5-9-20(10-6-18)34-19-7-3-17(13-26)4-8-19/h2-10,16,21H,1,11-12,14-15H2,(H2,27,28,29).
What are the key properties of 4-[4-[4-amino-6-[(4-prop-2-enoylmorpholin-2-yl)methoxy]pyrimidin-5-yl]phenoxy]benzonitrile?
4-[4-[4-amino-6-[(4-prop-2-enoylmorpholin-2-yl)methoxy]pyrimidin-5-yl]phenoxy]benzonitrile has a molecular weight of 457.49 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-amino-6-[(4-prop-2-enoylmorpholin-2-yl)methoxy]pyrimidin-5-yl]phenoxy]benzonitrile is sourced from PubChem (CID 89266728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).