(E)-1-[6-[2-[4-amino-7-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]-2-azaspiro[3.3]heptan-2-yl]-4-(dimethylamino)but-2-en-1-one

C33H34N6O2 — CID 163376533

About (E)-1-[6-[2-[4-amino-7-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]-2-azaspiro[3.3]heptan-2-yl]-4-(dimethylamino)but-2-en-1-one

(E)-1-[6-[2-[4-amino-7-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]-2-azaspiro[3.3]heptan-2-yl]-4-(dimethylamino)but-2-en-1-one (PubChem CID 163376533) has the molecular formula C33H34N6O2 and a molecular weight of 546.68 g/mol. Its IUPAC name is (E)-1-[6-[2-[4-amino-7-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]-2-azaspiro[3.3]heptan-2-yl]-4-(dimethylamino)but-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[6-[2-[4-amino-7-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]-2-azaspiro[3.3]heptan-2-yl]-4-(dimethylamino)but-2-en-1-one
• PubChem CID: 163376533
• Molecular Formula: C33H34N6O2
• Molecular Weight: 546.68 g/mol
• Exact Mass: 546.27
• IUPAC Name: (E)-1-[6-[2-[4-amino-7-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]-2-azaspiro[3.3]heptan-2-yl]-4-(dimethylamino)but-2-en-1-one
• SMILES: CN(C)C/C=C/C(=O)N1CC2(CC(C#Cc3c(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc4n3C)C2)C1
• InChI: InChI=1S/C33H34N6O2/c1-37(2)17-7-10-28(40)39-20-33(21-39)18-23(19-33)11-16-27-29(30-31(34)35-22-36-32(30)38(27)3)24-12-14-26(15-13-24)41-25-8-5-4-6-9-25/h4-10,12-15,22-23H,17-21H2,1-3H3,(H2,34,35,36)/b10-7+
• InChIKey: XJVIOMNGWQKJLA-JXMROGBWSA-N
• XLogP: 4.72
• TPSA: 89.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.68
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[6-[2-[4-amino-7-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]-2-azaspiro[3.3]heptan-2-yl]-4-(dimethylamino)but-2-en-1-one?

The IUPAC name of (E)-1-[6-[2-[4-amino-7-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]-2-azaspiro[3.3]heptan-2-yl]-4-(dimethylamino)but-2-en-1-one (CID 163376533) is (E)-1-[6-[2-[4-amino-7-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]-2-azaspiro[3.3]heptan-2-yl]-4-(dimethylamino)but-2-en-1-one.

What is the SMILES notation for (E)-1-[6-[2-[4-amino-7-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]-2-azaspiro[3.3]heptan-2-yl]-4-(dimethylamino)but-2-en-1-one?

The canonical SMILES for (E)-1-[6-[2-[4-amino-7-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]-2-azaspiro[3.3]heptan-2-yl]-4-(dimethylamino)but-2-en-1-one is CN(C)C/C=C/C(=O)N1CC2(CC(C#Cc3c(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc4n3C)C2)C1.

What is the InChIKey of (E)-1-[6-[2-[4-amino-7-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]-2-azaspiro[3.3]heptan-2-yl]-4-(dimethylamino)but-2-en-1-one?

The InChIKey is XJVIOMNGWQKJLA-JXMROGBWSA-N. The full InChI is InChI=1S/C33H34N6O2/c1-37(2)17-7-10-28(40)39-20-33(21-39)18-23(19-33)11-16-27-29(30-31(34)35-22-36-32(30)38(27)3)24-12-14-26(15-13-24)41-25-8-5-4-6-9-25/h4-10,12-15,22-23H,17-21H2,1-3H3,(H2,34,35,36)/b10-7+.

What are the key properties of (E)-1-[6-[2-[4-amino-7-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]-2-azaspiro[3.3]heptan-2-yl]-4-(dimethylamino)but-2-en-1-one?

(E)-1-[6-[2-[4-amino-7-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]-2-azaspiro[3.3]heptan-2-yl]-4-(dimethylamino)but-2-en-1-one has a molecular weight of 546.68 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[6-[2-[4-amino-7-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]-2-azaspiro[3.3]heptan-2-yl]-4-(dimethylamino)but-2-en-1-one is sourced from PubChem (CID 163376533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).