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

C46H48N12O6 — CID 155511327

IUPAC4-[6-[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]hex-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(Cc5cn(CCCCC#Cc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)nn5)CC4)cn3)nc2n(C2CCCC2)c1=O
InChIInChI=1S/C46H48N12O6/c1-28-35-25-48-46(51-41(35)57(32-12-6-7-13-32)44(63)39(28)29(2)59)49-37-17-15-33(24-47-37)55-22-20-54(21-23-55)26-31-27-56(53-52-31)19-8-4-3-5-10-30-11-9-14-34-40(30)45(64)58(43(34)62)36-16-18-38(60)50-42(36)61/h9,11,14-15,17,24-25,27,32,36H,3-4,6-8,12-13,16,18-23,26H2,1-2H3,(H,50,60,61)(H,47,48,49,51)
InChIKeyAWGBHEYLROEJQR-UHFFFAOYSA-N
MW864.97 g/mol
LogP4.09
Rot. Bonds12

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

4-[6-[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]hex-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 155511327) has the molecular formula C46H48N12O6 and a molecular weight of 864.97 g/mol. Its IUPAC name is 4-[6-[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]hex-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-[6-[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]hex-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID155511327
Molecular FormulaC46H48N12O6
Molecular Weight864.97 g/mol
Exact Mass864.38
IUPAC Name4-[6-[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]hex-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(Cc5cn(CCCCC#Cc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)nn5)CC4)cn3)nc2n(C2CCCC2)c1=O
InChIInChI=1S/C46H48N12O6/c1-28-35-25-48-46(51-41(35)57(32-12-6-7-13-32)44(63)39(28)29(2)59)49-37-17-15-33(24-47-37)55-22-20-54(21-23-55)26-31-27-56(53-52-31)19-8-4-3-5-10-30-11-9-14-34-40(30)45(64)58(43(34)62)36-16-18-38(60)50-42(36)61/h9,11,14-15,17,24-25,27,32,36H,3-4,6-8,12-13,16,18-23,26H2,1-2H3,(H,50,60,61)(H,47,48,49,51)
InChIKeyAWGBHEYLROEJQR-UHFFFAOYSA-N
XLogP4.09
TPSA210.51 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.97
LogP ≤ 54.09
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-[6-[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]hex-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-[6-[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]hex-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 4-[6-[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]hex-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 155511327) is 4-[6-[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]hex-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 4-[6-[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]hex-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 4-[6-[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]hex-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(Cc5cn(CCCCC#Cc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)nn5)CC4)cn3)nc2n(C2CCCC2)c1=O.
What is the InChIKey of 4-[6-[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]hex-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is AWGBHEYLROEJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48N12O6/c1-28-35-25-48-46(51-41(35)57(32-12-6-7-13-32)44(63)39(28)29(2)59)49-37-17-15-33(24-47-37)55-22-20-54(21-23-55)26-31-27-56(53-52-31)19-8-4-3-5-10-30-11-9-14-34-40(30)45(64)58(43(34)62)36-16-18-38(60)50-42(36)61/h9,11,14-15,17,24-25,27,32,36H,3-4,6-8,12-13,16,18-23,26H2,1-2H3,(H,50,60,61)(H,47,48,49,51).
What are the key properties of 4-[6-[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]hex-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
4-[6-[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]hex-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 864.97 g/mol, XLogP of 4.09, 12 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[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]hex-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 155511327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).