7-cyclopentyl-2-[[5-[4-[[1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide

C47H58N14O8 — CID 155561046

IUPAC7-cyclopentyl-2-[[5-[4-[[1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
SMILESCN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCN(Cc5cn(CCOCCOCCOCCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)nn5)CC4)cn3)nc2n1C1CCCC1
InChIInChI=1S/C47H58N14O8/c1-56(2)45(65)38-26-31-27-50-47(53-42(31)60(38)33-6-3-4-7-33)51-39-12-10-34(28-49-39)58-17-15-57(16-18-58)29-32-30-59(55-54-32)19-21-68-23-25-69-24-22-67-20-14-48-36-9-5-8-35-41(36)46(66)61(44(35)64)37-11-13-40(62)52-43(37)63/h5,8-10,12,26-28,30,33,37,48H,3-4,6-7,11,13-25,29H2,1-2H3,(H,52,62,63)(H,49,50,51,53)
InChIKeyJJZPNYJYTZDHFM-UHFFFAOYSA-N
MW947.07 g/mol
LogP2.86
Rot. Bonds21

About 7-cyclopentyl-2-[[5-[4-[[1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide

7-cyclopentyl-2-[[5-[4-[[1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide (PubChem CID 155561046) has the molecular formula C47H58N14O8 and a molecular weight of 947.07 g/mol. Its IUPAC name is 7-cyclopentyl-2-[[5-[4-[[1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-cyclopentyl-2-[[5-[4-[[1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
PubChem CID155561046
Molecular FormulaC47H58N14O8
Molecular Weight947.07 g/mol
Exact Mass946.46
IUPAC Name7-cyclopentyl-2-[[5-[4-[[1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
SMILESCN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCN(Cc5cn(CCOCCOCCOCCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)nn5)CC4)cn3)nc2n1C1CCCC1
InChIInChI=1S/C47H58N14O8/c1-56(2)45(65)38-26-31-27-50-47(53-42(31)60(38)33-6-3-4-7-33)51-39-12-10-34(28-49-39)58-17-15-57(16-18-58)29-32-30-59(55-54-32)19-21-68-23-25-69-24-22-67-20-14-48-36-9-5-8-35-41(36)46(66)61(44(35)64)37-11-13-40(62)52-43(37)63/h5,8-10,12,26-28,30,33,37,48H,3-4,6-7,11,13-25,29H2,1-2H3,(H,52,62,63)(H,49,50,51,53)
InChIKeyJJZPNYJYTZDHFM-UHFFFAOYSA-N
XLogP2.86
TPSA236.40 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds21
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500947.07
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 7-cyclopentyl-2-[[5-[4-[[1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-cyclopentyl-2-[[5-[4-[[1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 7-cyclopentyl-2-[[5-[4-[[1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide (CID 155561046) is 7-cyclopentyl-2-[[5-[4-[[1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 7-cyclopentyl-2-[[5-[4-[[1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 7-cyclopentyl-2-[[5-[4-[[1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide is CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCN(Cc5cn(CCOCCOCCOCCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)nn5)CC4)cn3)nc2n1C1CCCC1.
What is the InChIKey of 7-cyclopentyl-2-[[5-[4-[[1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is JJZPNYJYTZDHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H58N14O8/c1-56(2)45(65)38-26-31-27-50-47(53-42(31)60(38)33-6-3-4-7-33)51-39-12-10-34(28-49-39)58-17-15-57(16-18-58)29-32-30-59(55-54-32)19-21-68-23-25-69-24-22-67-20-14-48-36-9-5-8-35-41(36)46(66)61(44(35)64)37-11-13-40(62)52-43(37)63/h5,8-10,12,26-28,30,33,37,48H,3-4,6-7,11,13-25,29H2,1-2H3,(H,52,62,63)(H,49,50,51,53).
What are the key properties of 7-cyclopentyl-2-[[5-[4-[[1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?
7-cyclopentyl-2-[[5-[4-[[1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 947.07 g/mol, XLogP of 2.86, 21 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclopentyl-2-[[5-[4-[[1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 155561046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).