2-[[5-chloro-2-[4-[4-[3-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]cyclobutanecarbonyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide

C39H42ClN9O5 — CID 170182108

About 2-[[5-chloro-2-[4-[4-[3-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]cyclobutanecarbonyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide

2-[[5-chloro-2-[4-[4-[3-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]cyclobutanecarbonyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide (PubChem CID 170182108) has the molecular formula C39H42ClN9O5 and a molecular weight of 752.28 g/mol. Its IUPAC name is 2-[[5-chloro-2-[4-[4-[3-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]cyclobutanecarbonyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide.

Molecular Properties

• Compound Name: 2-[[5-chloro-2-[4-[4-[3-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]cyclobutanecarbonyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide
• PubChem CID: 170182108
• Molecular Formula: C39H42ClN9O5
• Molecular Weight: 752.28 g/mol
• Exact Mass: 751.30
• IUPAC Name: 2-[[5-chloro-2-[4-[4-[3-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]cyclobutanecarbonyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide
• SMILES: CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(C(=O)C4CC(c5ccc(NC6CCC(=O)NC6=O)cc5)C4)CC3)cc2OC)ncc1Cl
• InChI: InChI=1S/C39H42ClN9O5/c1-41-36(51)28-5-3-4-6-30(28)44-35-29(40)22-42-39(47-35)45-31-12-11-27(21-33(31)54-2)48-15-17-49(18-16-48)38(53)25-19-24(20-25)23-7-9-26(10-8-23)43-32-13-14-34(50)46-37(32)52/h3-12,21-22,24-25,32,43H,13-20H2,1-2H3,(H,41,51)(H,46,50,52)(H2,42,44,45,47)
• InChIKey: PPCNICCXFYFBQR-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 169.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	752.28
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[4-[4-[3-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]cyclobutanecarbonyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide?

The IUPAC name of 2-[[5-chloro-2-[4-[4-[3-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]cyclobutanecarbonyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide (CID 170182108) is 2-[[5-chloro-2-[4-[4-[3-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]cyclobutanecarbonyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide.

What is the SMILES notation for 2-[[5-chloro-2-[4-[4-[3-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]cyclobutanecarbonyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide?

The canonical SMILES for 2-[[5-chloro-2-[4-[4-[3-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]cyclobutanecarbonyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide is CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(C(=O)C4CC(c5ccc(NC6CCC(=O)NC6=O)cc5)C4)CC3)cc2OC)ncc1Cl.

What is the InChIKey of 2-[[5-chloro-2-[4-[4-[3-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]cyclobutanecarbonyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide?

The InChIKey is PPCNICCXFYFBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42ClN9O5/c1-41-36(51)28-5-3-4-6-30(28)44-35-29(40)22-42-39(47-35)45-31-12-11-27(21-33(31)54-2)48-15-17-49(18-16-48)38(53)25-19-24(20-25)23-7-9-26(10-8-23)43-32-13-14-34(50)46-37(32)52/h3-12,21-22,24-25,32,43H,13-20H2,1-2H3,(H,41,51)(H,46,50,52)(H2,42,44,45,47).

What are the key properties of 2-[[5-chloro-2-[4-[4-[3-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]cyclobutanecarbonyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide?

2-[[5-chloro-2-[4-[4-[3-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]cyclobutanecarbonyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide has a molecular weight of 752.28 g/mol, XLogP of 5.04, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-2-[4-[4-[3-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]cyclobutanecarbonyl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 170182108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).