(E)-2-[(3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]pyrrolidine-1-carbonyl]-4-(dimethylamino)but-2-enenitrile

C27H29N7O2 — CID 90225778

About (E)-2-[(3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]pyrrolidine-1-carbonyl]-4-(dimethylamino)but-2-enenitrile

(E)-2-[(3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]pyrrolidine-1-carbonyl]-4-(dimethylamino)but-2-enenitrile (PubChem CID 90225778) has the molecular formula C27H29N7O2 and a molecular weight of 483.58 g/mol. Its IUPAC name is (E)-2-[(3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]pyrrolidine-1-carbonyl]-4-(dimethylamino)but-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-[(3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]pyrrolidine-1-carbonyl]-4-(dimethylamino)but-2-enenitrile
• PubChem CID: 90225778
• Molecular Formula: C27H29N7O2
• Molecular Weight: 483.58 g/mol
• Exact Mass: 483.24
• IUPAC Name: (E)-2-[(3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]pyrrolidine-1-carbonyl]-4-(dimethylamino)but-2-enenitrile
• SMILES: CN(C)C/C=C(\C#N)C(=O)N1CC[C@@H](Nc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)C1
• InChI: InChI=1S/C27H29N7O2/c1-33(2)14-12-20(16-28)27(35)34-15-13-21(17-34)32-26-24(25(29)30-18-31-26)19-8-10-23(11-9-19)36-22-6-4-3-5-7-22/h3-12,18,21H,13-15,17H2,1-2H3,(H3,29,30,31,32)/b20-12+/t21-/m1/s1
• InChIKey: SQINYVYHQQHSCT-FVIRYLMMSA-N
• XLogP: 3.54
• TPSA: 120.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.58
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 (E)-2-[(3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]pyrrolidine-1-carbonyl]-4-(dimethylamino)but-2-enenitrile?

The IUPAC name of (E)-2-[(3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]pyrrolidine-1-carbonyl]-4-(dimethylamino)but-2-enenitrile (CID 90225778) is (E)-2-[(3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]pyrrolidine-1-carbonyl]-4-(dimethylamino)but-2-enenitrile.

What is the SMILES notation for (E)-2-[(3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]pyrrolidine-1-carbonyl]-4-(dimethylamino)but-2-enenitrile?

The canonical SMILES for (E)-2-[(3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]pyrrolidine-1-carbonyl]-4-(dimethylamino)but-2-enenitrile is CN(C)C/C=C(\C#N)C(=O)N1CC[C@@H](Nc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)C1.

What is the InChIKey of (E)-2-[(3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]pyrrolidine-1-carbonyl]-4-(dimethylamino)but-2-enenitrile?

The InChIKey is SQINYVYHQQHSCT-FVIRYLMMSA-N. The full InChI is InChI=1S/C27H29N7O2/c1-33(2)14-12-20(16-28)27(35)34-15-13-21(17-34)32-26-24(25(29)30-18-31-26)19-8-10-23(11-9-19)36-22-6-4-3-5-7-22/h3-12,18,21H,13-15,17H2,1-2H3,(H3,29,30,31,32)/b20-12+/t21-/m1/s1.

What are the key properties of (E)-2-[(3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]pyrrolidine-1-carbonyl]-4-(dimethylamino)but-2-enenitrile?

(E)-2-[(3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]pyrrolidine-1-carbonyl]-4-(dimethylamino)but-2-enenitrile has a molecular weight of 483.58 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-[(3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]pyrrolidine-1-carbonyl]-4-(dimethylamino)but-2-enenitrile is sourced from PubChem (CID 90225778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).