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

C25H29ClN8O2 — CID 154046658

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

N-[4-[4-[[5-chloro-4-(1H-imidazol-5-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide (PubChem CID 154046658) has the molecular formula C25H29ClN8O2 and a molecular weight of 509.01 g/mol. Its IUPAC name is N-[4-[4-[[5-chloro-4-(1H-imidazol-5-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

• Compound Name: N-[4-[4-[[5-chloro-4-(1H-imidazol-5-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide
• PubChem CID: 154046658
• Molecular Formula: C25H29ClN8O2
• Molecular Weight: 509.01 g/mol
• Exact Mass: 508.21
• IUPAC Name: N-[4-[4-[[5-chloro-4-(1H-imidazol-5-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide
• SMILES: CN(C)CC=CC(=O)Nc1ccc(C(=O)N2CCC(Nc3ncc(Cl)c(-c4cnc[nH]4)n3)CC2)cc1
• InChI: InChI=1S/C25H29ClN8O2/c1-33(2)11-3-4-22(35)30-18-7-5-17(6-8-18)24(36)34-12-9-19(10-13-34)31-25-28-14-20(26)23(32-25)21-15-27-16-29-21/h3-8,14-16,19H,9-13H2,1-2H3,(H,27,29)(H,30,35)(H,28,31,32)
• InChIKey: ZUZXIKONALFINE-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 119.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.01
LogP ≤ 5	3.29
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 N-[4-[4-[[5-chloro-4-(1H-imidazol-5-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide?

The IUPAC name of N-[4-[4-[[5-chloro-4-(1H-imidazol-5-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide (CID 154046658) is N-[4-[4-[[5-chloro-4-(1H-imidazol-5-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide.

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

The canonical SMILES for N-[4-[4-[[5-chloro-4-(1H-imidazol-5-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide is CN(C)CC=CC(=O)Nc1ccc(C(=O)N2CCC(Nc3ncc(Cl)c(-c4cnc[nH]4)n3)CC2)cc1.

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

The InChIKey is ZUZXIKONALFINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN8O2/c1-33(2)11-3-4-22(35)30-18-7-5-17(6-8-18)24(36)34-12-9-19(10-13-34)31-25-28-14-20(26)23(32-25)21-15-27-16-29-21/h3-8,14-16,19H,9-13H2,1-2H3,(H,27,29)(H,30,35)(H,28,31,32).

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

N-[4-[4-[[5-chloro-4-(1H-imidazol-5-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 509.01 g/mol, XLogP of 3.29, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[[5-chloro-4-(1H-imidazol-5-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 154046658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).