N-[4-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-2-fluorophenyl]-4-(dimethylamino)but-2-enamide

C30H31ClFN7O2 — CID 154046663

About N-[4-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-2-fluorophenyl]-4-(dimethylamino)but-2-enamide

N-[4-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-2-fluorophenyl]-4-(dimethylamino)but-2-enamide (PubChem CID 154046663) has the molecular formula C30H31ClFN7O2 and a molecular weight of 576.08 g/mol. Its IUPAC name is N-[4-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-2-fluorophenyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

• Compound Name: N-[4-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-2-fluorophenyl]-4-(dimethylamino)but-2-enamide
• PubChem CID: 154046663
• Molecular Formula: C30H31ClFN7O2
• Molecular Weight: 576.08 g/mol
• Exact Mass: 575.22
• IUPAC Name: N-[4-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-2-fluorophenyl]-4-(dimethylamino)but-2-enamide
• SMILES: CN(C)CC=CC(=O)Nc1ccc(C(=O)N2CCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CC2)cc1F
• InChI: InChI=1S/C30H31ClFN7O2/c1-38(2)13-5-8-27(40)36-26-10-9-19(16-24(26)32)29(41)39-14-11-20(12-15-39)35-30-34-18-23(31)28(37-30)22-17-33-25-7-4-3-6-21(22)25/h3-10,16-18,20,33H,11-15H2,1-2H3,(H,36,40)(H,34,35,37)
• InChIKey: RQERXVPGELFASL-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 106.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.08
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[4-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-2-fluorophenyl]-4-(dimethylamino)but-2-enamide (CID 154046663) is N-[4-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-2-fluorophenyl]-4-(dimethylamino)but-2-enamide.

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

The canonical SMILES for N-[4-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-2-fluorophenyl]-4-(dimethylamino)but-2-enamide is CN(C)CC=CC(=O)Nc1ccc(C(=O)N2CCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)CC2)cc1F.

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

The InChIKey is RQERXVPGELFASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClFN7O2/c1-38(2)13-5-8-27(40)36-26-10-9-19(16-24(26)32)29(41)39-14-11-20(12-15-39)35-30-34-18-23(31)28(37-30)22-17-33-25-7-4-3-6-21(22)25/h3-10,16-18,20,33H,11-15H2,1-2H3,(H,36,40)(H,34,35,37).

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

N-[4-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-2-fluorophenyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 576.08 g/mol, XLogP of 5.19, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-2-fluorophenyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 154046663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).