N-[3-[[[2-[4-[4-[2-[[2-(2-adamantyl)acetyl]amino]ethyl]piperazin-1-yl]-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide

C39H49ClN8O3 — CID 145453061

About N-[3-[[[2-[4-[4-[2-[[2-(2-adamantyl)acetyl]amino]ethyl]piperazin-1-yl]-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide

N-[3-[[[2-[4-[4-[2-[[2-(2-adamantyl)acetyl]amino]ethyl]piperazin-1-yl]-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide (PubChem CID 145453061) has the molecular formula C39H49ClN8O3 and a molecular weight of 713.33 g/mol. Its IUPAC name is N-[3-[[[2-[4-[4-[2-[[2-(2-adamantyl)acetyl]amino]ethyl]piperazin-1-yl]-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[[2-[4-[4-[2-[[2-(2-adamantyl)acetyl]amino]ethyl]piperazin-1-yl]-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
• PubChem CID: 145453061
• Molecular Formula: C39H49ClN8O3
• Molecular Weight: 713.33 g/mol
• Exact Mass: 712.36
• IUPAC Name: N-[3-[[[2-[4-[4-[2-[[2-(2-adamantyl)acetyl]amino]ethyl]piperazin-1-yl]-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(CNc2nc(Nc3ccc(N4CCN(CCNC(=O)CC5C6CC7CC(C6)CC5C7)CC4)cc3OC)ncc2Cl)c1
• InChI: InChI=1S/C39H49ClN8O3/c1-3-36(49)44-30-6-4-5-25(20-30)23-42-38-33(40)24-43-39(46-38)45-34-8-7-31(21-35(34)51-2)48-13-11-47(12-14-48)10-9-41-37(50)22-32-28-16-26-15-27(18-28)19-29(32)17-26/h3-8,20-21,24,26-29,32H,1,9-19,22-23H2,2H3,(H,41,50)(H,44,49)(H2,42,43,45,46)
• InChIKey: FSWBGVBPIRUITJ-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 123.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.33
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[2-[4-[4-[2-[[2-(2-adamantyl)acetyl]amino]ethyl]piperazin-1-yl]-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[[[2-[4-[4-[2-[[2-(2-adamantyl)acetyl]amino]ethyl]piperazin-1-yl]-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide (CID 145453061) is N-[3-[[[2-[4-[4-[2-[[2-(2-adamantyl)acetyl]amino]ethyl]piperazin-1-yl]-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[[[2-[4-[4-[2-[[2-(2-adamantyl)acetyl]amino]ethyl]piperazin-1-yl]-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[[[2-[4-[4-[2-[[2-(2-adamantyl)acetyl]amino]ethyl]piperazin-1-yl]-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(CNc2nc(Nc3ccc(N4CCN(CCNC(=O)CC5C6CC7CC(C6)CC5C7)CC4)cc3OC)ncc2Cl)c1.

What is the InChIKey of N-[3-[[[2-[4-[4-[2-[[2-(2-adamantyl)acetyl]amino]ethyl]piperazin-1-yl]-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?

The InChIKey is FSWBGVBPIRUITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49ClN8O3/c1-3-36(49)44-30-6-4-5-25(20-30)23-42-38-33(40)24-43-39(46-38)45-34-8-7-31(21-35(34)51-2)48-13-11-47(12-14-48)10-9-41-37(50)22-32-28-16-26-15-27(18-28)19-29(32)17-26/h3-8,20-21,24,26-29,32H,1,9-19,22-23H2,2H3,(H,41,50)(H,44,49)(H2,42,43,45,46).

What are the key properties of N-[3-[[[2-[4-[4-[2-[[2-(2-adamantyl)acetyl]amino]ethyl]piperazin-1-yl]-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?

N-[3-[[[2-[4-[4-[2-[[2-(2-adamantyl)acetyl]amino]ethyl]piperazin-1-yl]-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide has a molecular weight of 713.33 g/mol, XLogP of 6.32, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[[2-[4-[4-[2-[[2-(2-adamantyl)acetyl]amino]ethyl]piperazin-1-yl]-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 145453061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).