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

C53H44N14O6 — CID 144646408

About 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

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 (PubChem CID 144646408) has the molecular formula C53H44N14O6 and a molecular weight of 973.03 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 144646408
• Molecular Formula: C53H44N14O6
• Molecular Weight: 973.03 g/mol
• Exact Mass: 972.36
• IUPAC Name: 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
• SMILES: C=C(C#N)C(=O)N1CC2(CC(Nc3ncnc(N)c3-c3ccc(Oc4ccc(C#N)cc4)cc3)C2)C1.C=C(C#N)C(=O)Nc1cccc(Oc2ncnc(N)c2-c2cnn(Cc3cccc(C(=O)OC)c3)c2)c1
• InChI: InChI=1S/C27H23N7O2.C26H21N7O4/c1-17(12-28)26(35)34-14-27(15-34)10-20(11-27)33-25-23(24(30)31-16-32-25)19-4-8-22(9-5-19)36-21-6-2-18(13-29)3-7-21;1-16(11-27)24(34)32-20-7-4-8-21(10-20)37-25-22(23(28)29-15-30-25)19-12-31-33(14-19)13-17-5-3-6-18(9-17)26(35)36-2/h2-9,16,20H,1,10-11,14-15H2,(H3,30,31,32,33);3-10,12,14-15H,1,13H2,2H3,(H,32,34)(H2,28,29,30)
• InChIKey: YYZXEHYGTVPDEH-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 298.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	973.03
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

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]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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C=C(C#N)C(=O)N1CC2(CC(Nc3ncnc(N)c3-c3ccc(Oc4ccc(C#N)cc4)cc3)C2)C1.C=C(C#N)C(=O)Nc1cccc(Oc2ncnc(N)c2-c2cnn(Cc3cccc(C(=O)OC)c3)c2)c1.

What is the InChIKey of 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?

The InChIKey is YYZXEHYGTVPDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N7O2.C26H21N7O4/c1-17(12-28)26(35)34-14-27(15-34)10-20(11-27)33-25-23(24(30)31-16-32-25)19-4-8-22(9-5-19)36-21-6-2-18(13-29)3-7-21;1-16(11-27)24(34)32-20-7-4-8-21(10-20)37-25-22(23(28)29-15-30-25)19-12-31-33(14-19)13-17-5-3-6-18(9-17)26(35)36-2/h2-9,16,20H,1,10-11,14-15H2,(H3,30,31,32,33);3-10,12,14-15H,1,13H2,2H3,(H,32,34)(H2,28,29,30).

What are the key properties of 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?

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 has a molecular weight of 973.03 g/mol, XLogP of 7.44, 14 rotatable bonds, 4 hydrogen bond donors, and 18 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]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 is sourced from PubChem (CID 144646408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).