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

C27H22N6O3 — CID 90225850

IUPAC4-[4-[4-amino-6-[[2-(2-cyanoprop-2-enoyl)-2-azaspiro[3.3]heptan-6-yl]oxy]pyrimidin-5-yl]phenoxy]benzonitrile
SMILESC=C(C#N)C(=O)N1CC2(CC(Oc3ncnc(N)c3-c3ccc(Oc4ccc(C#N)cc4)cc3)C2)C1
InChIInChI=1S/C27H22N6O3/c1-17(12-28)26(34)33-14-27(15-33)10-22(11-27)36-25-23(24(30)31-16-32-25)19-4-8-21(9-5-19)35-20-6-2-18(13-29)3-7-20/h2-9,16,22H,1,10-11,14-15H2,(H2,30,31,32)
InChIKeyIOVRMUULBXWEOR-UHFFFAOYSA-N
MW478.51 g/mol
LogP3.84
Rot. Bonds6

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

4-[4-[4-amino-6-[[2-(2-cyanoprop-2-enoyl)-2-azaspiro[3.3]heptan-6-yl]oxy]pyrimidin-5-yl]phenoxy]benzonitrile (PubChem CID 90225850) has the molecular formula C27H22N6O3 and a molecular weight of 478.51 g/mol. Its IUPAC name is 4-[4-[4-amino-6-[[2-(2-cyanoprop-2-enoyl)-2-azaspiro[3.3]heptan-6-yl]oxy]pyrimidin-5-yl]phenoxy]benzonitrile.

Molecular Properties

Compound Name4-[4-[4-amino-6-[[2-(2-cyanoprop-2-enoyl)-2-azaspiro[3.3]heptan-6-yl]oxy]pyrimidin-5-yl]phenoxy]benzonitrile
PubChem CID90225850
Molecular FormulaC27H22N6O3
Molecular Weight478.51 g/mol
Exact Mass478.18
IUPAC Name4-[4-[4-amino-6-[[2-(2-cyanoprop-2-enoyl)-2-azaspiro[3.3]heptan-6-yl]oxy]pyrimidin-5-yl]phenoxy]benzonitrile
SMILESC=C(C#N)C(=O)N1CC2(CC(Oc3ncnc(N)c3-c3ccc(Oc4ccc(C#N)cc4)cc3)C2)C1
InChIInChI=1S/C27H22N6O3/c1-17(12-28)26(34)33-14-27(15-33)10-22(11-27)36-25-23(24(30)31-16-32-25)19-4-8-21(9-5-19)35-20-6-2-18(13-29)3-7-20/h2-9,16,22H,1,10-11,14-15H2,(H2,30,31,32)
InChIKeyIOVRMUULBXWEOR-UHFFFAOYSA-N
XLogP3.84
TPSA138.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.51
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[4-[4-amino-6-[[2-(2-cyanoprop-2-enoyl)-2-azaspiro[3.3]heptan-6-yl]oxy]pyrimidin-5-yl]phenoxy]benzonitrile with MolForge

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Related Compounds

2-[(3R)-3-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxypiperidine-1-carbonyl]prop-2-enenitrile
CID 90225879
4-[4-[4-amino-6-[(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)amino]pyrimidin-5-yl]phenoxy]benzonitrile
CID 86721846
2-[8-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2-carbonyl]prop-2-enenitrile
CID 90225976
(E)-1-[6-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxy-2-azaspiro[3.3]heptan-2-yl]-4-(3,3-difluoroazetidin-1-yl)but-2-en-1-one
CID 71113493
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
4-[4-[4-amino-6-[(4-prop-2-enoylmorpholin-2-yl)methoxy]pyrimidin-5-yl]phenoxy]benzonitrile
CID 89266728
1-[4-[6-amino-5-(4-pyridin-4-yloxyphenyl)pyrimidin-4-yl]oxypiperidin-1-yl]prop-2-en-1-one
CID 123448077
2-[4-[[[6-amino-5-[4-(4-hydroxyphenoxy)phenyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carbonyl]prop-2-enenitrile
CID 90225977
2-[4-[[[6-amino-5-(4-pyridin-4-yloxyphenyl)pyrimidin-4-yl]amino]methyl]piperidine-1-carbonyl]prop-2-enenitrile
CID 90225978
2-[4-[1-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]ethyl]piperidine-1-carbonyl]prop-2-enenitrile
CID 90225912
(E)-1-[6-[6-amino-5-(4-cyclohexa-2,4-dien-1-yloxyphenyl)pyrimidin-4-yl]oxy-2-azaspiro[3.3]heptan-2-yl]-4-(3-fluoroazetidin-1-yl)but-2-en-1-one
CID 146717418
2-[4-[[[6-amino-5-[4-(1-methylpiperidin-4-yl)oxyphenyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carbonyl]prop-2-enenitrile
CID 90225769

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-amino-6-[[2-(2-cyanoprop-2-enoyl)-2-azaspiro[3.3]heptan-6-yl]oxy]pyrimidin-5-yl]phenoxy]benzonitrile?
The IUPAC name of 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) is 4-[4-[4-amino-6-[[2-(2-cyanoprop-2-enoyl)-2-azaspiro[3.3]heptan-6-yl]oxy]pyrimidin-5-yl]phenoxy]benzonitrile.
What is the SMILES notation for 4-[4-[4-amino-6-[[2-(2-cyanoprop-2-enoyl)-2-azaspiro[3.3]heptan-6-yl]oxy]pyrimidin-5-yl]phenoxy]benzonitrile?
The canonical SMILES for 4-[4-[4-amino-6-[[2-(2-cyanoprop-2-enoyl)-2-azaspiro[3.3]heptan-6-yl]oxy]pyrimidin-5-yl]phenoxy]benzonitrile is C=C(C#N)C(=O)N1CC2(CC(Oc3ncnc(N)c3-c3ccc(Oc4ccc(C#N)cc4)cc3)C2)C1.
What is the InChIKey of 4-[4-[4-amino-6-[[2-(2-cyanoprop-2-enoyl)-2-azaspiro[3.3]heptan-6-yl]oxy]pyrimidin-5-yl]phenoxy]benzonitrile?
The InChIKey is IOVRMUULBXWEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N6O3/c1-17(12-28)26(34)33-14-27(15-33)10-22(11-27)36-25-23(24(30)31-16-32-25)19-4-8-21(9-5-19)35-20-6-2-18(13-29)3-7-20/h2-9,16,22H,1,10-11,14-15H2,(H2,30,31,32).
What are the key properties of 4-[4-[4-amino-6-[[2-(2-cyanoprop-2-enoyl)-2-azaspiro[3.3]heptan-6-yl]oxy]pyrimidin-5-yl]phenoxy]benzonitrile?
4-[4-[4-amino-6-[[2-(2-cyanoprop-2-enoyl)-2-azaspiro[3.3]heptan-6-yl]oxy]pyrimidin-5-yl]phenoxy]benzonitrile has a molecular weight of 478.51 g/mol, XLogP of 3.84, 6 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-[[2-(2-cyanoprop-2-enoyl)-2-azaspiro[3.3]heptan-6-yl]oxy]pyrimidin-5-yl]phenoxy]benzonitrile is sourced from PubChem (CID 90225850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).