(E)-N-[4-[3-[[4-(7,7a-dihydro-1H-indol-3-yl)-5-chloropyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide

C30H34ClN7O2 — CID 163459482

About (E)-N-[4-[3-[[4-(7,7a-dihydro-1H-indol-3-yl)-5-chloropyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide

(E)-N-[4-[3-[[4-(7,7a-dihydro-1H-indol-3-yl)-5-chloropyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide (PubChem CID 163459482) has the molecular formula C30H34ClN7O2 and a molecular weight of 560.10 g/mol. Its IUPAC name is (E)-N-[4-[3-[[4-(7,7a-dihydro-1H-indol-3-yl)-5-chloropyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-[3-[[4-(7,7a-dihydro-1H-indol-3-yl)-5-chloropyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide
• PubChem CID: 163459482
• Molecular Formula: C30H34ClN7O2
• Molecular Weight: 560.10 g/mol
• Exact Mass: 559.25
• IUPAC Name: (E)-N-[4-[3-[[4-(7,7a-dihydro-1H-indol-3-yl)-5-chloropyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide
• SMILES: CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCCC(Nc3ncc(Cl)c(C4=CNC5CC=CC=C45)n3)C2)cc1
• InChI: InChI=1S/C30H34ClN7O2/c1-37(2)15-6-10-27(39)34-21-13-11-20(12-14-21)29(40)38-16-5-7-22(19-38)35-30-33-18-25(31)28(36-30)24-17-32-26-9-4-3-8-23(24)26/h3-4,6,8,10-14,17-18,22,26,32H,5,7,9,15-16,19H2,1-2H3,(H,34,39)(H,33,35,36)/b10-6+
• InChIKey: BNJCEWZIMUEBIW-UXBLZVDNSA-N
• XLogP: 4.10
• TPSA: 102.49 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	560.10
LogP ≤ 5	4.10
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-[[4-(7,7a-dihydro-1H-indol-3-yl)-5-chloropyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide?

The IUPAC name of (E)-N-[4-[3-[[4-(7,7a-dihydro-1H-indol-3-yl)-5-chloropyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide (CID 163459482) is (E)-N-[4-[3-[[4-(7,7a-dihydro-1H-indol-3-yl)-5-chloropyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide.

What is the SMILES notation for (E)-N-[4-[3-[[4-(7,7a-dihydro-1H-indol-3-yl)-5-chloropyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide?

The canonical SMILES for (E)-N-[4-[3-[[4-(7,7a-dihydro-1H-indol-3-yl)-5-chloropyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide is CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCCC(Nc3ncc(Cl)c(C4=CNC5CC=CC=C45)n3)C2)cc1.

What is the InChIKey of (E)-N-[4-[3-[[4-(7,7a-dihydro-1H-indol-3-yl)-5-chloropyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide?

The InChIKey is BNJCEWZIMUEBIW-UXBLZVDNSA-N. The full InChI is InChI=1S/C30H34ClN7O2/c1-37(2)15-6-10-27(39)34-21-13-11-20(12-14-21)29(40)38-16-5-7-22(19-38)35-30-33-18-25(31)28(36-30)24-17-32-26-9-4-3-8-23(24)26/h3-4,6,8,10-14,17-18,22,26,32H,5,7,9,15-16,19H2,1-2H3,(H,34,39)(H,33,35,36)/b10-6+.

What are the key properties of (E)-N-[4-[3-[[4-(7,7a-dihydro-1H-indol-3-yl)-5-chloropyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide?

(E)-N-[4-[3-[[4-(7,7a-dihydro-1H-indol-3-yl)-5-chloropyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 560.10 g/mol, XLogP of 4.10, 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-[[4-(7,7a-dihydro-1H-indol-3-yl)-5-chloropyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 163459482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).