(E)-N-[4-[4-[[5-chloro-4-(1-formylindol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide

C31H32ClN7O3 — CID 118034562

About (E)-N-[4-[4-[[5-chloro-4-(1-formylindol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide

(E)-N-[4-[4-[[5-chloro-4-(1-formylindol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide (PubChem CID 118034562) has the molecular formula C31H32ClN7O3 and a molecular weight of 586.10 g/mol. Its IUPAC name is (E)-N-[4-[4-[[5-chloro-4-(1-formylindol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-[4-[[5-chloro-4-(1-formylindol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide
• PubChem CID: 118034562
• Molecular Formula: C31H32ClN7O3
• Molecular Weight: 586.10 g/mol
• Exact Mass: 585.23
• IUPAC Name: (E)-N-[4-[4-[[5-chloro-4-(1-formylindol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide
• SMILES: CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCC(Nc3ncc(Cl)c(-c4cn(C=O)c5ccccc45)n3)CC2)cc1
• InChI: InChI=1S/C31H32ClN7O3/c1-37(2)15-5-8-28(41)34-22-11-9-21(10-12-22)30(42)38-16-13-23(14-17-38)35-31-33-18-26(32)29(36-31)25-19-39(20-40)27-7-4-3-6-24(25)27/h3-12,18-20,23H,13-17H2,1-2H3,(H,34,41)(H,33,35,36)/b8-5+
• InChIKey: HSRLNQCOXKTIJM-VMPITWQZSA-N
• XLogP: 4.56
• TPSA: 112.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.10
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[4-[[5-chloro-4-(1-formylindol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide?

The IUPAC name of (E)-N-[4-[4-[[5-chloro-4-(1-formylindol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide (CID 118034562) is (E)-N-[4-[4-[[5-chloro-4-(1-formylindol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide.

What is the SMILES notation for (E)-N-[4-[4-[[5-chloro-4-(1-formylindol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide?

The canonical SMILES for (E)-N-[4-[4-[[5-chloro-4-(1-formylindol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide is CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCC(Nc3ncc(Cl)c(-c4cn(C=O)c5ccccc45)n3)CC2)cc1.

What is the InChIKey of (E)-N-[4-[4-[[5-chloro-4-(1-formylindol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide?

The InChIKey is HSRLNQCOXKTIJM-VMPITWQZSA-N. The full InChI is InChI=1S/C31H32ClN7O3/c1-37(2)15-5-8-28(41)34-22-11-9-21(10-12-22)30(42)38-16-13-23(14-17-38)35-31-33-18-26(32)29(36-31)25-19-39(20-40)27-7-4-3-6-24(25)27/h3-12,18-20,23H,13-17H2,1-2H3,(H,34,41)(H,33,35,36)/b8-5+.

What are the key properties of (E)-N-[4-[4-[[5-chloro-4-(1-formylindol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide?

(E)-N-[4-[4-[[5-chloro-4-(1-formylindol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 586.10 g/mol, XLogP of 4.56, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-[4-[[5-chloro-4-(1-formylindol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 118034562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).