4-[7-[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]hept-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C47H50N12O6 — CID 155556760

IUPAC4-[7-[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]hept-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(Cc5cn(CCCCCC#Cc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)nn5)CC4)cn3)nc2n(C2CCCC2)c1=O
InChIInChI=1S/C47H50N12O6/c1-29-36-26-49-47(52-42(36)58(33-13-7-8-14-33)45(64)40(29)30(2)60)50-38-18-16-34(25-48-38)56-23-21-55(22-24-56)27-32-28-57(54-53-32)20-9-5-3-4-6-11-31-12-10-15-35-41(31)46(65)59(44(35)63)37-17-19-39(61)51-43(37)62/h10,12,15-16,18,25-26,28,33,37H,3-5,7-9,13-14,17,19-24,27H2,1-2H3,(H,51,61,62)(H,48,49,50,52)
InChIKeyGNAMPLNFELXMIO-UHFFFAOYSA-N
MW878.99 g/mol
LogP4.48
Rot. Bonds13

About 4-[7-[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]hept-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[7-[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]hept-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 155556760) has the molecular formula C47H50N12O6 and a molecular weight of 878.99 g/mol. Its IUPAC name is 4-[7-[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]hept-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-[7-[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]hept-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID155556760
Molecular FormulaC47H50N12O6
Molecular Weight878.99 g/mol
Exact Mass878.40
IUPAC Name4-[7-[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]hept-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(Cc5cn(CCCCCC#Cc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)nn5)CC4)cn3)nc2n(C2CCCC2)c1=O
InChIInChI=1S/C47H50N12O6/c1-29-36-26-49-47(52-42(36)58(33-13-7-8-14-33)45(64)40(29)30(2)60)50-38-18-16-34(25-48-38)56-23-21-55(22-24-56)27-32-28-57(54-53-32)20-9-5-3-4-6-11-31-12-10-15-35-41(31)46(65)59(44(35)63)37-17-19-39(61)51-43(37)62/h10,12,15-16,18,25-26,28,33,37H,3-5,7-9,13-14,17,19-24,27H2,1-2H3,(H,51,61,62)(H,48,49,50,52)
InChIKeyGNAMPLNFELXMIO-UHFFFAOYSA-N
XLogP4.48
TPSA210.51 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.99
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 4-[7-[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]hept-1-ynyl]-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-[7-[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]hept-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 4-[7-[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]hept-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 155556760) is 4-[7-[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]hept-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 4-[7-[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]hept-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 4-[7-[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]hept-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(Cc5cn(CCCCCC#Cc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)nn5)CC4)cn3)nc2n(C2CCCC2)c1=O.
What is the InChIKey of 4-[7-[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]hept-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is GNAMPLNFELXMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H50N12O6/c1-29-36-26-49-47(52-42(36)58(33-13-7-8-14-33)45(64)40(29)30(2)60)50-38-18-16-34(25-48-38)56-23-21-55(22-24-56)27-32-28-57(54-53-32)20-9-5-3-4-6-11-31-12-10-15-35-41(31)46(65)59(44(35)63)37-17-19-39(61)51-43(37)62/h10,12,15-16,18,25-26,28,33,37H,3-5,7-9,13-14,17,19-24,27H2,1-2H3,(H,51,61,62)(H,48,49,50,52).
What are the key properties of 4-[7-[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]hept-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
4-[7-[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]hept-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 878.99 g/mol, XLogP of 4.48, 13 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[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]hept-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 155556760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).