4-[4-[4-amino-6-[(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)amino]pyrimidin-5-yl]phenoxy]benzonitrile

C26H24N6O2 — CID 86721846

IUPAC4-[4-[4-amino-6-[(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)amino]pyrimidin-5-yl]phenoxy]benzonitrile
SMILESC=CC(=O)N1CC2(CC(Nc3ncnc(N)c3-c3ccc(Oc4ccc(C#N)cc4)cc3)C2)C1
InChIInChI=1S/C26H24N6O2/c1-2-22(33)32-14-26(15-32)11-19(12-26)31-25-23(24(28)29-16-30-25)18-5-9-21(10-6-18)34-20-7-3-17(13-27)4-8-20/h2-10,16,19H,1,11-12,14-15H2,(H3,28,29,30,31)
InChIKeyPPMIORKUTWWRLY-UHFFFAOYSA-N
MW452.52 g/mol
LogP3.98
Rot. Bonds6

About 4-[4-[4-amino-6-[(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)amino]pyrimidin-5-yl]phenoxy]benzonitrile

4-[4-[4-amino-6-[(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)amino]pyrimidin-5-yl]phenoxy]benzonitrile (PubChem CID 86721846) has the molecular formula C26H24N6O2 and a molecular weight of 452.52 g/mol. Its IUPAC name is 4-[4-[4-amino-6-[(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)amino]pyrimidin-5-yl]phenoxy]benzonitrile.

Molecular Properties

Compound Name4-[4-[4-amino-6-[(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)amino]pyrimidin-5-yl]phenoxy]benzonitrile
PubChem CID86721846
Molecular FormulaC26H24N6O2
Molecular Weight452.52 g/mol
Exact Mass452.20
IUPAC Name4-[4-[4-amino-6-[(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)amino]pyrimidin-5-yl]phenoxy]benzonitrile
SMILESC=CC(=O)N1CC2(CC(Nc3ncnc(N)c3-c3ccc(Oc4ccc(C#N)cc4)cc3)C2)C1
InChIInChI=1S/C26H24N6O2/c1-2-22(33)32-14-26(15-32)11-19(12-26)31-25-23(24(28)29-16-30-25)18-5-9-21(10-6-18)34-20-7-3-17(13-27)4-8-20/h2-10,16,19H,1,11-12,14-15H2,(H3,28,29,30,31)
InChIKeyPPMIORKUTWWRLY-UHFFFAOYSA-N
XLogP3.98
TPSA117.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[6-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]spiro[3.3]heptan-2-yl]prop-2-enamide
CID 86721805
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
4-[4-[4-amino-6-[(4-prop-2-enoylmorpholin-2-yl)methoxy]pyrimidin-5-yl]phenoxy]benzonitrile
CID 89266728
4-N-[2-(2-chloroethoxy)-2-azaspiro[3.3]heptan-6-yl]-5-(4-phenoxyphenyl)pyrimidine-4,6-diamine
CID 167032805
N-[3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclopentyl]prop-2-enamide
CID 78080160
N-[(1S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclopentyl]prop-2-enamide
CID 129133289
1-[(1S,3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexyl]prop-2-en-1-one
CID 126625160
4-[4-[4-amino-6-[[2-(2-cyanoprop-2-enoyl)-2-azaspiro[3.3]heptan-6-yl]amino]pyrimidin-5-yl]phenoxy]benzonitrile;methyl 3-[[4-[4-amino-6-[3-(2-cyanoprop-2-enoylamino)phenoxy]pyrimidin-5-yl]pyrazol-1-yl]methyl]benzoate
CID 144646408
N-[(1S,3S)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]cyclohexyl]prop-2-enamide
CID 86721764
1-[8-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]-5-azaspiro[3.5]nonan-3-yl]prop-2-en-1-one
CID 89266684
1-[4-[[[6-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one
CID 86721779
(E)-2-[(3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]pyrrolidine-1-carbonyl]-4-(dimethylamino)but-2-enenitrile
CID 90225778

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-amino-6-[(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)amino]pyrimidin-5-yl]phenoxy]benzonitrile?
The IUPAC name of 4-[4-[4-amino-6-[(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)amino]pyrimidin-5-yl]phenoxy]benzonitrile (CID 86721846) is 4-[4-[4-amino-6-[(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)amino]pyrimidin-5-yl]phenoxy]benzonitrile.
What is the SMILES notation for 4-[4-[4-amino-6-[(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)amino]pyrimidin-5-yl]phenoxy]benzonitrile?
The canonical SMILES for 4-[4-[4-amino-6-[(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)amino]pyrimidin-5-yl]phenoxy]benzonitrile is C=CC(=O)N1CC2(CC(Nc3ncnc(N)c3-c3ccc(Oc4ccc(C#N)cc4)cc3)C2)C1.
What is the InChIKey of 4-[4-[4-amino-6-[(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)amino]pyrimidin-5-yl]phenoxy]benzonitrile?
The InChIKey is PPMIORKUTWWRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O2/c1-2-22(33)32-14-26(15-32)11-19(12-26)31-25-23(24(28)29-16-30-25)18-5-9-21(10-6-18)34-20-7-3-17(13-27)4-8-20/h2-10,16,19H,1,11-12,14-15H2,(H3,28,29,30,31).
What are the key properties of 4-[4-[4-amino-6-[(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)amino]pyrimidin-5-yl]phenoxy]benzonitrile?
4-[4-[4-amino-6-[(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)amino]pyrimidin-5-yl]phenoxy]benzonitrile has a molecular weight of 452.52 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-amino-6-[(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)amino]pyrimidin-5-yl]phenoxy]benzonitrile is sourced from PubChem (CID 86721846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).