3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[4-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroisoindol-4-yl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile

C52H63Cl2N9O4 — CID 172511447

About 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[4-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroisoindol-4-yl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile

3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[4-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroisoindol-4-yl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile (PubChem CID 172511447) has the molecular formula C52H63Cl2N9O4 and a molecular weight of 949.04 g/mol. Its IUPAC name is 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[4-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroisoindol-4-yl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[4-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroisoindol-4-yl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile
• PubChem CID: 172511447
• Molecular Formula: C52H63Cl2N9O4
• Molecular Weight: 949.04 g/mol
• Exact Mass: 947.44
• IUPAC Name: 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[4-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroisoindol-4-yl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile
• SMILES: CC(C)(c1ccc(OCc2ccnc(N3CCN(CC4CCN(CC5CCN(c6cccc7c6CN(C6CCC(=O)NC6=O)C7)CC5)CC4)CC3)n2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1
• InChI: InChI=1S/C52H63Cl2N9O4/c1-52(2,41-28-39(30-55)49(45(54)29-41)66-27-17-53)40-6-8-43(9-7-40)67-35-42-12-18-56-51(57-42)62-25-23-60(24-26-62)32-36-13-19-59(20-14-36)31-37-15-21-61(22-16-37)46-5-3-4-38-33-63(34-44(38)46)47-10-11-48(64)58-50(47)65/h3-9,12,18,28-29,36-37,47H,10-11,13-17,19-27,31-35H2,1-2H3,(H,58,64,65)
• InChIKey: RLCPSNLSCBWUFT-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 130.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	949.04
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[4-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroisoindol-4-yl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile?

The IUPAC name of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[4-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroisoindol-4-yl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile (CID 172511447) is 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[4-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroisoindol-4-yl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile.

What is the SMILES notation for 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[4-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroisoindol-4-yl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile?

The canonical SMILES for 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[4-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroisoindol-4-yl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile is CC(C)(c1ccc(OCc2ccnc(N3CCN(CC4CCN(CC5CCN(c6cccc7c6CN(C6CCC(=O)NC6=O)C7)CC5)CC4)CC3)n2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1.

What is the InChIKey of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[4-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroisoindol-4-yl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile?

The InChIKey is RLCPSNLSCBWUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H63Cl2N9O4/c1-52(2,41-28-39(30-55)49(45(54)29-41)66-27-17-53)40-6-8-43(9-7-40)67-35-42-12-18-56-51(57-42)62-25-23-60(24-26-62)32-36-13-19-59(20-14-36)31-37-15-21-61(22-16-37)46-5-3-4-38-33-63(34-44(38)46)47-10-11-48(64)58-50(47)65/h3-9,12,18,28-29,36-37,47H,10-11,13-17,19-27,31-35H2,1-2H3,(H,58,64,65).

What are the key properties of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[4-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroisoindol-4-yl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile?

3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[4-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroisoindol-4-yl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile has a molecular weight of 949.04 g/mol, XLogP of 7.40, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[4-[[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroisoindol-4-yl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile is sourced from PubChem (CID 172511447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).