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

C49H53ClFN9O5 — CID 172511297

IUPAC3-chloro-5-[2-[4-[[2-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile
SMILESCC(C)(c1ccc(OCc2ccnc(N3CCC(N4CCC(CN5CCN(c6cc7c(cc6F)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)CC3)n2)cc1)c1cc(Cl)cc(C#N)c1
InChIInChI=1S/C49H53ClFN9O5/c1-49(2,34-23-32(28-52)24-35(50)25-34)33-3-5-38(6-4-33)65-30-36-9-14-53-48(54-36)59-17-12-37(13-18-59)57-15-10-31(11-16-57)29-56-19-21-58(22-20-56)43-27-40-39(26-41(43)51)46(63)60(47(40)64)42-7-8-44(61)55-45(42)62/h3-6,9,14,23-27,31,37,42H,7-8,10-13,15-22,29-30H2,1-2H3,(H,55,61,62)
InChIKeyINPNNCNFTNARCP-UHFFFAOYSA-N
MW902.47 g/mol
LogP5.95
Rot. Bonds11

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

3-chloro-5-[2-[4-[[2-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile (PubChem CID 172511297) has the molecular formula C49H53ClFN9O5 and a molecular weight of 902.47 g/mol. Its IUPAC name is 3-chloro-5-[2-[4-[[2-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile.

Molecular Properties

Compound Name3-chloro-5-[2-[4-[[2-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile
PubChem CID172511297
Molecular FormulaC49H53ClFN9O5
Molecular Weight902.47 g/mol
Exact Mass901.38
IUPAC Name3-chloro-5-[2-[4-[[2-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile
SMILESCC(C)(c1ccc(OCc2ccnc(N3CCC(N4CCC(CN5CCN(c6cc7c(cc6F)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)CC3)n2)cc1)c1cc(Cl)cc(C#N)c1
InChIInChI=1S/C49H53ClFN9O5/c1-49(2,34-23-32(28-52)24-35(50)25-34)33-3-5-38(6-4-33)65-30-36-9-14-53-48(54-36)59-17-12-37(13-18-59)57-15-10-31(11-16-57)29-56-19-21-58(22-20-56)43-27-40-39(26-41(43)51)46(63)60(47(40)64)42-7-8-44(61)55-45(42)62/h3-6,9,14,23-27,31,37,42H,7-8,10-13,15-22,29-30H2,1-2H3,(H,55,61,62)
InChIKeyINPNNCNFTNARCP-UHFFFAOYSA-N
XLogP5.95
TPSA155.31 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500902.47
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-chloro-5-[2-[4-[[2-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[2-[4-[[2-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile?
The IUPAC name of 3-chloro-5-[2-[4-[[2-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile (CID 172511297) is 3-chloro-5-[2-[4-[[2-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile.
What is the SMILES notation for 3-chloro-5-[2-[4-[[2-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile?
The canonical SMILES for 3-chloro-5-[2-[4-[[2-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile is CC(C)(c1ccc(OCc2ccnc(N3CCC(N4CCC(CN5CCN(c6cc7c(cc6F)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)CC3)n2)cc1)c1cc(Cl)cc(C#N)c1.
What is the InChIKey of 3-chloro-5-[2-[4-[[2-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile?
The InChIKey is INPNNCNFTNARCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H53ClFN9O5/c1-49(2,34-23-32(28-52)24-35(50)25-34)33-3-5-38(6-4-33)65-30-36-9-14-53-48(54-36)59-17-12-37(13-18-59)57-15-10-31(11-16-57)29-56-19-21-58(22-20-56)43-27-40-39(26-41(43)51)46(63)60(47(40)64)42-7-8-44(61)55-45(42)62/h3-6,9,14,23-27,31,37,42H,7-8,10-13,15-22,29-30H2,1-2H3,(H,55,61,62).
What are the key properties of 3-chloro-5-[2-[4-[[2-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile?
3-chloro-5-[2-[4-[[2-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile has a molecular weight of 902.47 g/mol, XLogP of 5.95, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[2-[4-[[2-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile is sourced from PubChem (CID 172511297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).