4-[2-[2-[4-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]triazol-1-yl]ethoxy]ethylamino]-2-(1-ethyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C46H53N13O7 — CID 155514854

IUPAC4-[2-[2-[4-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]triazol-1-yl]ethoxy]ethylamino]-2-(1-ethyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCCN1C(=O)CCC(N2C(=O)c3cccc(NCCOCCn4cc(CN5CCN(c6ccc(Nc7ncc8c(C)c(C(C)=O)c(=O)n(C9CCCC9)c8n7)nc6)CC5)nn4)c3C2=O)C1=O
InChIInChI=1S/C46H53N13O7/c1-4-57-38(61)15-13-36(43(57)63)59-42(62)33-10-7-11-35(40(33)45(59)65)47-16-22-66-23-21-56-27-30(52-53-56)26-54-17-19-55(20-18-54)32-12-14-37(48-24-32)50-46-49-25-34-28(2)39(29(3)60)44(64)58(41(34)51-46)31-8-5-6-9-31/h7,10-12,14,24-25,27,31,36,47H,4-6,8-9,13,15-23,26H2,1-3H3,(H,48,49,50,51)
InChIKeySHXGVEVMTPMRSW-UHFFFAOYSA-N
MW900.01 g/mol
LogP3.73
Rot. Bonds16

About 4-[2-[2-[4-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]triazol-1-yl]ethoxy]ethylamino]-2-(1-ethyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[2-[2-[4-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]triazol-1-yl]ethoxy]ethylamino]-2-(1-ethyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 155514854) has the molecular formula C46H53N13O7 and a molecular weight of 900.01 g/mol. Its IUPAC name is 4-[2-[2-[4-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]triazol-1-yl]ethoxy]ethylamino]-2-(1-ethyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-[2-[2-[4-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]triazol-1-yl]ethoxy]ethylamino]-2-(1-ethyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID155514854
Molecular FormulaC46H53N13O7
Molecular Weight900.01 g/mol
Exact Mass899.42
IUPAC Name4-[2-[2-[4-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]triazol-1-yl]ethoxy]ethylamino]-2-(1-ethyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCCN1C(=O)CCC(N2C(=O)c3cccc(NCCOCCn4cc(CN5CCN(c6ccc(Nc7ncc8c(C)c(C(C)=O)c(=O)n(C9CCCC9)c8n7)nc6)CC5)nn4)c3C2=O)C1=O
InChIInChI=1S/C46H53N13O7/c1-4-57-38(61)15-13-36(43(57)63)59-42(62)33-10-7-11-35(40(33)45(59)65)47-16-22-66-23-21-56-27-30(52-53-56)26-54-17-19-55(20-18-54)32-12-14-37(48-24-32)50-46-49-25-34-28(2)39(29(3)60)44(64)58(41(34)51-46)31-8-5-6-9-31/h7,10-12,14,24-25,27,31,36,47H,4-6,8-9,13,15-23,26H2,1-3H3,(H,48,49,50,51)
InChIKeySHXGVEVMTPMRSW-UHFFFAOYSA-N
XLogP3.73
TPSA222.98 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500900.01
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 4-[2-[2-[4-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]triazol-1-yl]ethoxy]ethylamino]-2-(1-ethyl-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-[2-[2-[4-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]triazol-1-yl]ethoxy]ethylamino]-2-(1-ethyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 4-[2-[2-[4-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]triazol-1-yl]ethoxy]ethylamino]-2-(1-ethyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 155514854) is 4-[2-[2-[4-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]triazol-1-yl]ethoxy]ethylamino]-2-(1-ethyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 4-[2-[2-[4-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]triazol-1-yl]ethoxy]ethylamino]-2-(1-ethyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 4-[2-[2-[4-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]triazol-1-yl]ethoxy]ethylamino]-2-(1-ethyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is CCN1C(=O)CCC(N2C(=O)c3cccc(NCCOCCn4cc(CN5CCN(c6ccc(Nc7ncc8c(C)c(C(C)=O)c(=O)n(C9CCCC9)c8n7)nc6)CC5)nn4)c3C2=O)C1=O.
What is the InChIKey of 4-[2-[2-[4-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]triazol-1-yl]ethoxy]ethylamino]-2-(1-ethyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is SHXGVEVMTPMRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H53N13O7/c1-4-57-38(61)15-13-36(43(57)63)59-42(62)33-10-7-11-35(40(33)45(59)65)47-16-22-66-23-21-56-27-30(52-53-56)26-54-17-19-55(20-18-54)32-12-14-37(48-24-32)50-46-49-25-34-28(2)39(29(3)60)44(64)58(41(34)51-46)31-8-5-6-9-31/h7,10-12,14,24-25,27,31,36,47H,4-6,8-9,13,15-23,26H2,1-3H3,(H,48,49,50,51).
What are the key properties of 4-[2-[2-[4-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]triazol-1-yl]ethoxy]ethylamino]-2-(1-ethyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
4-[2-[2-[4-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]triazol-1-yl]ethoxy]ethylamino]-2-(1-ethyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 900.01 g/mol, XLogP of 3.73, 16 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[4-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]triazol-1-yl]ethoxy]ethylamino]-2-(1-ethyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 155514854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).