7-cyclopentyl-2-[[5-[4-[2-[4-[2-[5-(2,6-dioxopiperidin-3-yl)pentyl]-6-fluoro-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

C47H61FN12O4 — CID 155244236

IUPAC7-cyclopentyl-2-[[5-[4-[2-[4-[2-[5-(2,6-dioxopiperidin-3-yl)pentyl]-6-fluoro-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(c6cc7c(cc6F)C(=O)N(CCCCCC6CCC(=O)NC6=O)C7)CC5)CC4)cn3)nc2n1C1CCCC1
InChIInChI=1S/C47H61FN12O4/c1-54(2)46(64)40-26-33-29-50-47(53-43(33)60(40)35-9-5-6-10-35)51-41-13-12-36(30-49-41)57-22-18-55(19-23-57)16-17-56-20-24-58(25-21-56)39-27-34-31-59(45(63)37(34)28-38(39)48)15-7-3-4-8-32-11-14-42(61)52-44(32)62/h12-13,26-30,32,35H,3-11,14-25,31H2,1-2H3,(H,52,61,62)(H,49,50,51,53)
InChIKeyXLSOEWVUPNBGOA-UHFFFAOYSA-N
MW877.08 g/mol
LogP5.04
Rot. Bonds15

About 7-cyclopentyl-2-[[5-[4-[2-[4-[2-[5-(2,6-dioxopiperidin-3-yl)pentyl]-6-fluoro-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-[5-(2,6-dioxopiperidin-3-yl)pentyl]-6-fluoro-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 155244236) has the molecular formula C47H61FN12O4 and a molecular weight of 877.08 g/mol. Its IUPAC name is 7-cyclopentyl-2-[[5-[4-[2-[4-[2-[5-(2,6-dioxopiperidin-3-yl)pentyl]-6-fluoro-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-[5-(2,6-dioxopiperidin-3-yl)pentyl]-6-fluoro-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 CID155244236
Molecular FormulaC47H61FN12O4
Molecular Weight877.08 g/mol
Exact Mass876.49
IUPAC Name7-cyclopentyl-2-[[5-[4-[2-[4-[2-[5-(2,6-dioxopiperidin-3-yl)pentyl]-6-fluoro-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(c6cc7c(cc6F)C(=O)N(CCCCCC6CCC(=O)NC6=O)C7)CC5)CC4)cn3)nc2n1C1CCCC1
InChIInChI=1S/C47H61FN12O4/c1-54(2)46(64)40-26-33-29-50-47(53-43(33)60(40)35-9-5-6-10-35)51-41-13-12-36(30-49-41)57-22-18-55(19-23-57)16-17-56-20-24-58(25-21-56)39-27-34-31-59(45(63)37(34)28-38(39)48)15-7-3-4-8-32-11-14-42(61)52-44(32)62/h12-13,26-30,32,35H,3-11,14-25,31H2,1-2H3,(H,52,61,62)(H,49,50,51,53)
InChIKeyXLSOEWVUPNBGOA-UHFFFAOYSA-N
XLogP5.04
TPSA155.38 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500877.08
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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-[2-[4-[2-[5-(2,6-dioxopiperidin-3-yl)pentyl]-6-fluoro-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-[5-(2,6-dioxopiperidin-3-yl)pentyl]-6-fluoro-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-[5-(2,6-dioxopiperidin-3-yl)pentyl]-6-fluoro-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 155244236) is 7-cyclopentyl-2-[[5-[4-[2-[4-[2-[5-(2,6-dioxopiperidin-3-yl)pentyl]-6-fluoro-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-[5-(2,6-dioxopiperidin-3-yl)pentyl]-6-fluoro-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-[5-(2,6-dioxopiperidin-3-yl)pentyl]-6-fluoro-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(c6cc7c(cc6F)C(=O)N(CCCCCC6CCC(=O)NC6=O)C7)CC5)CC4)cn3)nc2n1C1CCCC1.
What is the InChIKey of 7-cyclopentyl-2-[[5-[4-[2-[4-[2-[5-(2,6-dioxopiperidin-3-yl)pentyl]-6-fluoro-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 XLSOEWVUPNBGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H61FN12O4/c1-54(2)46(64)40-26-33-29-50-47(53-43(33)60(40)35-9-5-6-10-35)51-41-13-12-36(30-49-41)57-22-18-55(19-23-57)16-17-56-20-24-58(25-21-56)39-27-34-31-59(45(63)37(34)28-38(39)48)15-7-3-4-8-32-11-14-42(61)52-44(32)62/h12-13,26-30,32,35H,3-11,14-25,31H2,1-2H3,(H,52,61,62)(H,49,50,51,53).
What are the key properties of 7-cyclopentyl-2-[[5-[4-[2-[4-[2-[5-(2,6-dioxopiperidin-3-yl)pentyl]-6-fluoro-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-[5-(2,6-dioxopiperidin-3-yl)pentyl]-6-fluoro-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 877.08 g/mol, XLogP of 5.04, 15 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-[5-(2,6-dioxopiperidin-3-yl)pentyl]-6-fluoro-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 155244236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).