4-[5-[[9-[[5-[(3S)-3-(benzylamino)-3-pyridin-2-ylpiperidin-1-yl]-2-(3,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]pentylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C53H52F2N12O5 — CID 176766606

IUPAC4-[5-[[9-[[5-[(3S)-3-(benzylamino)-3-pyridin-2-ylpiperidin-1-yl]-2-(3,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]pentylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCOc1c(F)cc(-c2cc(Cn3cnc4c(NCCCCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)ncnc43)c(N3CCC[C@@](NCc4ccccc4)(c4ccccn4)C3)cn2)cc1F
InChIInChI=1S/C53H52F2N12O5/c1-72-47-37(54)24-34(25-38(47)55)40-26-35(42(28-59-40)65-23-11-19-53(30-65,43-16-6-9-21-57-43)63-27-33-12-4-2-5-13-33)29-66-32-62-46-48(60-31-61-49(46)66)58-22-8-3-7-20-56-39-15-10-14-36-45(39)52(71)67(51(36)70)41-17-18-44(68)64-50(41)69/h2,4-6,9-10,12-16,21,24-26,28,31-32,41,56,63H,3,7-8,11,17-20,22-23,27,29-30H2,1H3,(H,58,60,61)(H,64,68,69)/t41?,53-/m0/s1
InChIKeyCGJIOIRERZDIFX-FPNRSEPZSA-N
MW975.07 g/mol
LogP7.00
Rot. Bonds18

About 4-[5-[[9-[[5-[(3S)-3-(benzylamino)-3-pyridin-2-ylpiperidin-1-yl]-2-(3,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]pentylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[5-[[9-[[5-[(3S)-3-(benzylamino)-3-pyridin-2-ylpiperidin-1-yl]-2-(3,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]pentylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 176766606) has the molecular formula C53H52F2N12O5 and a molecular weight of 975.07 g/mol. Its IUPAC name is 4-[5-[[9-[[5-[(3S)-3-(benzylamino)-3-pyridin-2-ylpiperidin-1-yl]-2-(3,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]pentylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-[5-[[9-[[5-[(3S)-3-(benzylamino)-3-pyridin-2-ylpiperidin-1-yl]-2-(3,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]pentylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID176766606
Molecular FormulaC53H52F2N12O5
Molecular Weight975.07 g/mol
Exact Mass974.42
IUPAC Name4-[5-[[9-[[5-[(3S)-3-(benzylamino)-3-pyridin-2-ylpiperidin-1-yl]-2-(3,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]pentylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCOc1c(F)cc(-c2cc(Cn3cnc4c(NCCCCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)ncnc43)c(N3CCC[C@@](NCc4ccccc4)(c4ccccn4)C3)cn2)cc1F
InChIInChI=1S/C53H52F2N12O5/c1-72-47-37(54)24-34(25-38(47)55)40-26-35(42(28-59-40)65-23-11-19-53(30-65,43-16-6-9-21-57-43)63-27-33-12-4-2-5-13-33)29-66-32-62-46-48(60-31-61-49(46)66)58-22-8-3-7-20-56-39-15-10-14-36-45(39)52(71)67(51(36)70)41-17-18-44(68)64-50(41)69/h2,4-6,9-10,12-16,21,24-26,28,31-32,41,56,63H,3,7-8,11,17-20,22-23,27,29-30H2,1H3,(H,58,60,61)(H,64,68,69)/t41?,53-/m0/s1
InChIKeyCGJIOIRERZDIFX-FPNRSEPZSA-N
XLogP7.00
TPSA201.49 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500975.07
LogP ≤ 57.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 4-[5-[[9-[[5-[(3S)-3-(benzylamino)-3-pyridin-2-ylpiperidin-1-yl]-2-(3,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]pentylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[9-[[5-[(3S)-3-(benzylamino)-3-pyridin-2-ylpiperidin-1-yl]-2-(3,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]pentylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 4-[5-[[9-[[5-[(3S)-3-(benzylamino)-3-pyridin-2-ylpiperidin-1-yl]-2-(3,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]pentylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 176766606) is 4-[5-[[9-[[5-[(3S)-3-(benzylamino)-3-pyridin-2-ylpiperidin-1-yl]-2-(3,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]pentylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 4-[5-[[9-[[5-[(3S)-3-(benzylamino)-3-pyridin-2-ylpiperidin-1-yl]-2-(3,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]pentylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 4-[5-[[9-[[5-[(3S)-3-(benzylamino)-3-pyridin-2-ylpiperidin-1-yl]-2-(3,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]pentylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is COc1c(F)cc(-c2cc(Cn3cnc4c(NCCCCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)ncnc43)c(N3CCC[C@@](NCc4ccccc4)(c4ccccn4)C3)cn2)cc1F.
What is the InChIKey of 4-[5-[[9-[[5-[(3S)-3-(benzylamino)-3-pyridin-2-ylpiperidin-1-yl]-2-(3,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]pentylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is CGJIOIRERZDIFX-FPNRSEPZSA-N. The full InChI is InChI=1S/C53H52F2N12O5/c1-72-47-37(54)24-34(25-38(47)55)40-26-35(42(28-59-40)65-23-11-19-53(30-65,43-16-6-9-21-57-43)63-27-33-12-4-2-5-13-33)29-66-32-62-46-48(60-31-61-49(46)66)58-22-8-3-7-20-56-39-15-10-14-36-45(39)52(71)67(51(36)70)41-17-18-44(68)64-50(41)69/h2,4-6,9-10,12-16,21,24-26,28,31-32,41,56,63H,3,7-8,11,17-20,22-23,27,29-30H2,1H3,(H,58,60,61)(H,64,68,69)/t41?,53-/m0/s1.
What are the key properties of 4-[5-[[9-[[5-[(3S)-3-(benzylamino)-3-pyridin-2-ylpiperidin-1-yl]-2-(3,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]pentylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
4-[5-[[9-[[5-[(3S)-3-(benzylamino)-3-pyridin-2-ylpiperidin-1-yl]-2-(3,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]pentylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 975.07 g/mol, XLogP of 7.00, 18 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[9-[[5-[(3S)-3-(benzylamino)-3-pyridin-2-ylpiperidin-1-yl]-2-(3,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]pentylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 176766606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).