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

C31H32N8O3 — CID 123245935

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

N-[4-[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]-4-[2-hydroxyethyl(methyl)amino]but-2-enamide (PubChem CID 123245935) has the molecular formula C31H32N8O3 and a molecular weight of 564.65 g/mol. Its IUPAC name is N-[4-[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]-4-[2-hydroxyethyl(methyl)amino]but-2-enamide.

Molecular Properties

• Compound Name: N-[4-[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]-4-[2-hydroxyethyl(methyl)amino]but-2-enamide
• PubChem CID: 123245935
• Molecular Formula: C31H32N8O3
• Molecular Weight: 564.65 g/mol
• Exact Mass: 564.26
• IUPAC Name: N-[4-[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]-4-[2-hydroxyethyl(methyl)amino]but-2-enamide
• SMILES: CN(CC=CC(=O)Nc1ccc(C(=O)N2CCC(Nc3ncc(C#N)c(-c4c[nH]c5ccccc45)n3)C2)cc1)CCO
• InChI: InChI=1S/C31H32N8O3/c1-38(15-16-40)13-4-7-28(41)35-23-10-8-21(9-11-23)30(42)39-14-12-24(20-39)36-31-34-18-22(17-32)29(37-31)26-19-33-27-6-3-2-5-25(26)27/h2-11,18-19,24,33,40H,12-16,20H2,1H3,(H,35,41)(H,34,36,37)
• InChIKey: LYCLHOFULRNRCY-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 150.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.65
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[4-[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]-4-[2-hydroxyethyl(methyl)amino]but-2-enamide (CID 123245935) is N-[4-[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]-4-[2-hydroxyethyl(methyl)amino]but-2-enamide.

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

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

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

The InChIKey is LYCLHOFULRNRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N8O3/c1-38(15-16-40)13-4-7-28(41)35-23-10-8-21(9-11-23)30(42)39-14-12-24(20-39)36-31-34-18-22(17-32)29(37-31)26-19-33-27-6-3-2-5-25(26)27/h2-11,18-19,24,33,40H,12-16,20H2,1H3,(H,35,41)(H,34,36,37).

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

N-[4-[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]-4-[2-hydroxyethyl(methyl)amino]but-2-enamide has a molecular weight of 564.65 g/mol, XLogP of 3.24, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]phenyl]-4-[2-hydroxyethyl(methyl)amino]but-2-enamide is sourced from PubChem (CID 123245935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).