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]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C46H53N13O6 — CID 155512735

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]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(Cc5cn(CCCCCCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)nn5)CC4)cn3)nc2n(C2CCCC2)c1=O
InChIInChI=1S/C46H53N13O6/c1-28-34-25-49-46(52-41(34)58(31-10-5-6-11-31)44(64)39(28)29(2)60)50-37-16-14-32(24-48-37)56-22-20-55(21-23-56)26-30-27-57(54-53-30)19-8-4-3-7-18-47-35-13-9-12-33-40(35)45(65)59(43(33)63)36-15-17-38(61)51-42(36)62/h9,12-14,16,24-25,27,31,36,47H,3-8,10-11,15,17-23,26H2,1-2H3,(H,51,61,62)(H,48,49,50,52)
InChIKeyVQBSDHOKKXEKJO-UHFFFAOYSA-N
MW884.01 g/mol
LogP4.54
Rot. Bonds16

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]hexylamino]-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]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 155512735) has the molecular formula C46H53N13O6 and a molecular weight of 884.01 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]hexylamino]-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]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID155512735
Molecular FormulaC46H53N13O6
Molecular Weight884.01 g/mol
Exact Mass883.42
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]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(Cc5cn(CCCCCCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)nn5)CC4)cn3)nc2n(C2CCCC2)c1=O
InChIInChI=1S/C46H53N13O6/c1-28-34-25-49-46(52-41(34)58(31-10-5-6-11-31)44(64)39(28)29(2)60)50-37-16-14-32(24-48-37)56-22-20-55(21-23-56)26-30-27-57(54-53-30)19-8-4-3-7-18-47-35-13-9-12-33-40(35)45(65)59(43(33)63)36-15-17-38(61)51-42(36)62/h9,12-14,16,24-25,27,31,36,47H,3-8,10-11,15,17-23,26H2,1-2H3,(H,51,61,62)(H,48,49,50,52)
InChIKeyVQBSDHOKKXEKJO-UHFFFAOYSA-N
XLogP4.54
TPSA222.54 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500884.01
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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]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-[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]hexylamino]-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]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 155512735) 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]hexylamino]-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]hexylamino]-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]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(Cc5cn(CCCCCCNc6cccc7c6C(=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]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is VQBSDHOKKXEKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H53N13O6/c1-28-34-25-49-46(52-41(34)58(31-10-5-6-11-31)44(64)39(28)29(2)60)50-37-16-14-32(24-48-37)56-22-20-55(21-23-56)26-30-27-57(54-53-30)19-8-4-3-7-18-47-35-13-9-12-33-40(35)45(65)59(43(33)63)36-15-17-38(61)51-42(36)62/h9,12-14,16,24-25,27,31,36,47H,3-8,10-11,15,17-23,26H2,1-2H3,(H,51,61,62)(H,48,49,50,52).
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]hexylamino]-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]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 884.01 g/mol, XLogP of 4.54, 16 rotatable bonds, 3 hydrogen bond donors, and 17 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]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 155512735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).