4-[5-[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]pentylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C45H51N13O6 — CID 155543473

IUPAC4-[5-[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]pentylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(Cc5cn(CCCCCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)nn5)CC4)cn3)nc2n(C2CCCC2)c1=O
InChIInChI=1S/C45H51N13O6/c1-27-33-24-48-45(51-40(33)57(30-9-4-5-10-30)43(63)38(27)28(2)59)49-36-15-13-31(23-47-36)55-21-19-54(20-22-55)25-29-26-56(53-52-29)18-7-3-6-17-46-34-12-8-11-32-39(34)44(64)58(42(32)62)35-14-16-37(60)50-41(35)61/h8,11-13,15,23-24,26,30,35,46H,3-7,9-10,14,16-22,25H2,1-2H3,(H,50,60,61)(H,47,48,49,51)
InChIKeyPEBAOKOWNDTABR-UHFFFAOYSA-N
MW869.99 g/mol
LogP4.15
Rot. Bonds15

About 4-[5-[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]pentylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[5-[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]pentylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 155543473) has the molecular formula C45H51N13O6 and a molecular weight of 869.99 g/mol. Its IUPAC name is 4-[5-[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]pentylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-[5-[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]pentylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID155543473
Molecular FormulaC45H51N13O6
Molecular Weight869.99 g/mol
Exact Mass869.41
IUPAC Name4-[5-[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]pentylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(Cc5cn(CCCCCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)nn5)CC4)cn3)nc2n(C2CCCC2)c1=O
InChIInChI=1S/C45H51N13O6/c1-27-33-24-48-45(51-40(33)57(30-9-4-5-10-30)43(63)38(27)28(2)59)49-36-15-13-31(23-47-36)55-21-19-54(20-22-55)25-29-26-56(53-52-29)18-7-3-6-17-46-34-12-8-11-32-39(34)44(64)58(42(32)62)35-14-16-37(60)50-41(35)61/h8,11-13,15,23-24,26,30,35,46H,3-7,9-10,14,16-22,25H2,1-2H3,(H,50,60,61)(H,47,48,49,51)
InChIKeyPEBAOKOWNDTABR-UHFFFAOYSA-N
XLogP4.15
TPSA222.54 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.99
LogP ≤ 54.15
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-[5-[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]pentylamino]-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-[5-[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]pentylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 4-[5-[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]pentylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 155543473) is 4-[5-[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]pentylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 4-[5-[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]pentylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 4-[5-[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]pentylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(Cc5cn(CCCCCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)nn5)CC4)cn3)nc2n(C2CCCC2)c1=O.
What is the InChIKey of 4-[5-[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]pentylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is PEBAOKOWNDTABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H51N13O6/c1-27-33-24-48-45(51-40(33)57(30-9-4-5-10-30)43(63)38(27)28(2)59)49-36-15-13-31(23-47-36)55-21-19-54(20-22-55)25-29-26-56(53-52-29)18-7-3-6-17-46-34-12-8-11-32-39(34)44(64)58(42(32)62)35-14-16-37(60)50-41(35)61/h8,11-13,15,23-24,26,30,35,46H,3-7,9-10,14,16-22,25H2,1-2H3,(H,50,60,61)(H,47,48,49,51).
What are the key properties of 4-[5-[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]pentylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
4-[5-[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]pentylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 869.99 g/mol, XLogP of 4.15, 15 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[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]pentylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 155543473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).