7-cyclopentyl-2-[[5-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-4,6-difluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethyl]piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide

C42H50F2N12O4 — CID 155229332

IUPAC7-cyclopentyl-2-[[5-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-4,6-difluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethyl]piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
SMILESCN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCN(CCN5CCN(c6c(F)cc7c(c6F)CN(C6CCC(=O)NC6=O)C7=O)CC5)CC4)cn3)nc2n1C1CCCC1
InChIInChI=1S/C42H50F2N12O4/c1-50(2)41(60)33-21-26-23-46-42(49-38(26)56(33)27-5-3-4-6-27)47-34-9-7-28(24-45-34)53-17-13-51(14-18-53)11-12-52-15-19-54(20-16-52)37-31(43)22-29-30(36(37)44)25-55(40(29)59)32-8-10-35(57)48-39(32)58/h7,9,21-24,27,32H,3-6,8,10-20,25H2,1-2H3,(H,48,57,58)(H,45,46,47,49)
InChIKeyXUFROCRYHOTVIL-UHFFFAOYSA-N
MW824.94 g/mol
LogP3.37
Rot. Bonds10

About 7-cyclopentyl-2-[[5-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-4,6-difluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethyl]piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide

7-cyclopentyl-2-[[5-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-4,6-difluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethyl]piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide (PubChem CID 155229332) has the molecular formula C42H50F2N12O4 and a molecular weight of 824.94 g/mol. Its IUPAC name is 7-cyclopentyl-2-[[5-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-4,6-difluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethyl]piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-cyclopentyl-2-[[5-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-4,6-difluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethyl]piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
PubChem CID155229332
Molecular FormulaC42H50F2N12O4
Molecular Weight824.94 g/mol
Exact Mass824.40
IUPAC Name7-cyclopentyl-2-[[5-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-4,6-difluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethyl]piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
SMILESCN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCN(CCN5CCN(c6c(F)cc7c(c6F)CN(C6CCC(=O)NC6=O)C7=O)CC5)CC4)cn3)nc2n1C1CCCC1
InChIInChI=1S/C42H50F2N12O4/c1-50(2)41(60)33-21-26-23-46-42(49-38(26)56(33)27-5-3-4-6-27)47-34-9-7-28(24-45-34)53-17-13-51(14-18-53)11-12-52-15-19-54(20-16-52)37-31(43)22-29-30(36(37)44)25-55(40(29)59)32-8-10-35(57)48-39(32)58/h7,9,21-24,27,32H,3-6,8,10-20,25H2,1-2H3,(H,48,57,58)(H,45,46,47,49)
InChIKeyXUFROCRYHOTVIL-UHFFFAOYSA-N
XLogP3.37
TPSA155.38 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.94
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 7-cyclopentyl-2-[[5-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-4,6-difluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethyl]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-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-4,6-difluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethyl]piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 7-cyclopentyl-2-[[5-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-4,6-difluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethyl]piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide (CID 155229332) is 7-cyclopentyl-2-[[5-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-4,6-difluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethyl]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-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-4,6-difluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethyl]piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 7-cyclopentyl-2-[[5-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-4,6-difluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethyl]piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide is CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCN(CCN5CCN(c6c(F)cc7c(c6F)CN(C6CCC(=O)NC6=O)C7=O)CC5)CC4)cn3)nc2n1C1CCCC1.
What is the InChIKey of 7-cyclopentyl-2-[[5-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-4,6-difluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethyl]piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is XUFROCRYHOTVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50F2N12O4/c1-50(2)41(60)33-21-26-23-46-42(49-38(26)56(33)27-5-3-4-6-27)47-34-9-7-28(24-45-34)53-17-13-51(14-18-53)11-12-52-15-19-54(20-16-52)37-31(43)22-29-30(36(37)44)25-55(40(29)59)32-8-10-35(57)48-39(32)58/h7,9,21-24,27,32H,3-6,8,10-20,25H2,1-2H3,(H,48,57,58)(H,45,46,47,49).
What are the key properties of 7-cyclopentyl-2-[[5-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-4,6-difluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethyl]piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?
7-cyclopentyl-2-[[5-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-4,6-difluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethyl]piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 824.94 g/mol, XLogP of 3.37, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclopentyl-2-[[5-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-4,6-difluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethyl]piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 155229332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).