(E)-N-[4-[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide

C30H30N8O2 — CID 118026099

About (E)-N-[4-[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide

(E)-N-[4-[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide (PubChem CID 118026099) has the molecular formula C30H30N8O2 and a molecular weight of 534.62 g/mol. Its IUPAC name is (E)-N-[4-[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide
• PubChem CID: 118026099
• Molecular Formula: C30H30N8O2
• Molecular Weight: 534.62 g/mol
• Exact Mass: 534.25
• IUPAC Name: (E)-N-[4-[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide
• SMILES: CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCC(Nc3ncc(C#N)c(-c4c[nH]c5ccccc45)n3)C2)cc1
• InChI: InChI=1S/C30H30N8O2/c1-37(2)14-5-8-27(39)34-22-11-9-20(10-12-22)29(40)38-15-13-23(19-38)35-30-33-17-21(16-31)28(36-30)25-18-32-26-7-4-3-6-24(25)26/h3-12,17-18,23,32H,13-15,19H2,1-2H3,(H,34,39)(H,33,35,36)/b8-5+
• InChIKey: OTOAQEQEVFAIEG-VMPITWQZSA-N
• XLogP: 3.88
• TPSA: 130.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.62
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide?

The IUPAC name of (E)-N-[4-[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide (CID 118026099) is (E)-N-[4-[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide.

What is the SMILES notation for (E)-N-[4-[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide?

The canonical SMILES for (E)-N-[4-[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide is CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCC(Nc3ncc(C#N)c(-c4c[nH]c5ccccc45)n3)C2)cc1.

What is the InChIKey of (E)-N-[4-[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide?

The InChIKey is OTOAQEQEVFAIEG-VMPITWQZSA-N. The full InChI is InChI=1S/C30H30N8O2/c1-37(2)14-5-8-27(39)34-22-11-9-20(10-12-22)29(40)38-15-13-23(19-38)35-30-33-17-21(16-31)28(36-30)25-18-32-26-7-4-3-6-24(25)26/h3-12,17-18,23,32H,13-15,19H2,1-2H3,(H,34,39)(H,33,35,36)/b8-5+.

What are the key properties of (E)-N-[4-[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide?

(E)-N-[4-[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 534.62 g/mol, XLogP of 3.88, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 118026099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).