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

C54H54F2N12O5 — CID 176766550

IUPAC4-[6-[[9-[[5-[(3S)-3-(benzylamino)-3-pyridin-2-ylpiperidin-1-yl]-2-(3,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCOc1c(F)cc(-c2cc(Cn3cnc4c(NCCCCCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)ncnc43)c(N3CCC[C@@](NCc4ccccc4)(c4ccccn4)C3)cn2)cc1F
InChIInChI=1S/C54H54F2N12O5/c1-73-48-38(55)25-35(26-39(48)56)41-27-36(43(29-60-41)66-24-12-20-54(31-66,44-17-7-10-22-58-44)64-28-34-13-5-4-6-14-34)30-67-33-63-47-49(61-32-62-50(47)67)59-23-9-3-2-8-21-57-40-16-11-15-37-46(40)53(72)68(52(37)71)42-18-19-45(69)65-51(42)70/h4-7,10-11,13-17,22,25-27,29,32-33,42,57,64H,2-3,8-9,12,18-21,23-24,28,30-31H2,1H3,(H,59,61,62)(H,65,69,70)/t42?,54-/m0/s1
InChIKeyLNTCLBLTCIBABL-WFLSZKQOSA-N
MW989.10 g/mol
LogP7.39
Rot. Bonds19

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

4-[6-[[9-[[5-[(3S)-3-(benzylamino)-3-pyridin-2-ylpiperidin-1-yl]-2-(3,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 176766550) has the molecular formula C54H54F2N12O5 and a molecular weight of 989.10 g/mol. Its IUPAC name is 4-[6-[[9-[[5-[(3S)-3-(benzylamino)-3-pyridin-2-ylpiperidin-1-yl]-2-(3,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-[6-[[9-[[5-[(3S)-3-(benzylamino)-3-pyridin-2-ylpiperidin-1-yl]-2-(3,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID176766550
Molecular FormulaC54H54F2N12O5
Molecular Weight989.10 g/mol
Exact Mass988.43
IUPAC Name4-[6-[[9-[[5-[(3S)-3-(benzylamino)-3-pyridin-2-ylpiperidin-1-yl]-2-(3,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCOc1c(F)cc(-c2cc(Cn3cnc4c(NCCCCCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)ncnc43)c(N3CCC[C@@](NCc4ccccc4)(c4ccccn4)C3)cn2)cc1F
InChIInChI=1S/C54H54F2N12O5/c1-73-48-38(55)25-35(26-39(48)56)41-27-36(43(29-60-41)66-24-12-20-54(31-66,44-17-7-10-22-58-44)64-28-34-13-5-4-6-14-34)30-67-33-63-47-49(61-32-62-50(47)67)59-23-9-3-2-8-21-57-40-16-11-15-37-46(40)53(72)68(52(37)71)42-18-19-45(69)65-51(42)70/h4-7,10-11,13-17,22,25-27,29,32-33,42,57,64H,2-3,8-9,12,18-21,23-24,28,30-31H2,1H3,(H,59,61,62)(H,65,69,70)/t42?,54-/m0/s1
InChIKeyLNTCLBLTCIBABL-WFLSZKQOSA-N
XLogP7.39
TPSA201.49 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500989.10
LogP ≤ 57.39
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-[6-[[9-[[5-[(3S)-3-(benzylamino)-3-pyridin-2-ylpiperidin-1-yl]-2-(3,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[[9-[[5-[(3S)-3-(benzylamino)-3-pyridin-2-ylpiperidin-1-yl]-2-(3,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 4-[6-[[9-[[5-[(3S)-3-(benzylamino)-3-pyridin-2-ylpiperidin-1-yl]-2-(3,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 176766550) is 4-[6-[[9-[[5-[(3S)-3-(benzylamino)-3-pyridin-2-ylpiperidin-1-yl]-2-(3,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 4-[6-[[9-[[5-[(3S)-3-(benzylamino)-3-pyridin-2-ylpiperidin-1-yl]-2-(3,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 4-[6-[[9-[[5-[(3S)-3-(benzylamino)-3-pyridin-2-ylpiperidin-1-yl]-2-(3,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is COc1c(F)cc(-c2cc(Cn3cnc4c(NCCCCCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)ncnc43)c(N3CCC[C@@](NCc4ccccc4)(c4ccccn4)C3)cn2)cc1F.
What is the InChIKey of 4-[6-[[9-[[5-[(3S)-3-(benzylamino)-3-pyridin-2-ylpiperidin-1-yl]-2-(3,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is LNTCLBLTCIBABL-WFLSZKQOSA-N. The full InChI is InChI=1S/C54H54F2N12O5/c1-73-48-38(55)25-35(26-39(48)56)41-27-36(43(29-60-41)66-24-12-20-54(31-66,44-17-7-10-22-58-44)64-28-34-13-5-4-6-14-34)30-67-33-63-47-49(61-32-62-50(47)67)59-23-9-3-2-8-21-57-40-16-11-15-37-46(40)53(72)68(52(37)71)42-18-19-45(69)65-51(42)70/h4-7,10-11,13-17,22,25-27,29,32-33,42,57,64H,2-3,8-9,12,18-21,23-24,28,30-31H2,1H3,(H,59,61,62)(H,65,69,70)/t42?,54-/m0/s1.
What are the key properties of 4-[6-[[9-[[5-[(3S)-3-(benzylamino)-3-pyridin-2-ylpiperidin-1-yl]-2-(3,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
4-[6-[[9-[[5-[(3S)-3-(benzylamino)-3-pyridin-2-ylpiperidin-1-yl]-2-(3,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 989.10 g/mol, XLogP of 7.39, 19 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[[9-[[5-[(3S)-3-(benzylamino)-3-pyridin-2-ylpiperidin-1-yl]-2-(3,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 176766550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).