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

C47H60F2N12O4 — CID 155244264

IUPAC7-cyclopentyl-2-[[5-[4-[2-[4-[2-[5-(2,6-dioxopiperidin-3-yl)pentyl]-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(CCCCCC6CCC(=O)NC6=O)C7=O)CC5)CC4)cn3)nc2n1C1CCCC1
InChIInChI=1S/C47H60F2N12O4/c1-55(2)46(65)38-26-32-28-51-47(54-43(32)61(38)33-9-5-6-10-33)52-39-13-12-34(29-50-39)58-22-18-56(19-23-58)16-17-57-20-24-59(25-21-57)42-37(48)27-35-36(41(42)49)30-60(45(35)64)15-7-3-4-8-31-11-14-40(62)53-44(31)63/h12-13,26-29,31,33H,3-11,14-25,30H2,1-2H3,(H,53,62,63)(H,50,51,52,54)
InChIKeyGYJBBVRUYAOYDI-UHFFFAOYSA-N
MW895.07 g/mol
LogP5.18
Rot. Bonds15

About 7-cyclopentyl-2-[[5-[4-[2-[4-[2-[5-(2,6-dioxopiperidin-3-yl)pentyl]-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-[5-(2,6-dioxopiperidin-3-yl)pentyl]-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 155244264) has the molecular formula C47H60F2N12O4 and a molecular weight of 895.07 g/mol. Its IUPAC name is 7-cyclopentyl-2-[[5-[4-[2-[4-[2-[5-(2,6-dioxopiperidin-3-yl)pentyl]-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-[5-(2,6-dioxopiperidin-3-yl)pentyl]-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 CID155244264
Molecular FormulaC47H60F2N12O4
Molecular Weight895.07 g/mol
Exact Mass894.48
IUPAC Name7-cyclopentyl-2-[[5-[4-[2-[4-[2-[5-(2,6-dioxopiperidin-3-yl)pentyl]-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(CCCCCC6CCC(=O)NC6=O)C7=O)CC5)CC4)cn3)nc2n1C1CCCC1
InChIInChI=1S/C47H60F2N12O4/c1-55(2)46(65)38-26-32-28-51-47(54-43(32)61(38)33-9-5-6-10-33)52-39-13-12-34(29-50-39)58-22-18-56(19-23-58)16-17-57-20-24-59(25-21-57)42-37(48)27-35-36(41(42)49)30-60(45(35)64)15-7-3-4-8-31-11-14-40(62)53-44(31)63/h12-13,26-29,31,33H,3-11,14-25,30H2,1-2H3,(H,53,62,63)(H,50,51,52,54)
InChIKeyGYJBBVRUYAOYDI-UHFFFAOYSA-N
XLogP5.18
TPSA155.38 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500895.07
LogP ≤ 55.18
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]-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-[5-(2,6-dioxopiperidin-3-yl)pentyl]-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-[5-(2,6-dioxopiperidin-3-yl)pentyl]-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 155244264) is 7-cyclopentyl-2-[[5-[4-[2-[4-[2-[5-(2,6-dioxopiperidin-3-yl)pentyl]-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-[5-(2,6-dioxopiperidin-3-yl)pentyl]-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-[5-(2,6-dioxopiperidin-3-yl)pentyl]-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(CCCCCC6CCC(=O)NC6=O)C7=O)CC5)CC4)cn3)nc2n1C1CCCC1.
What is the InChIKey of 7-cyclopentyl-2-[[5-[4-[2-[4-[2-[5-(2,6-dioxopiperidin-3-yl)pentyl]-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 GYJBBVRUYAOYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H60F2N12O4/c1-55(2)46(65)38-26-32-28-51-47(54-43(32)61(38)33-9-5-6-10-33)52-39-13-12-34(29-50-39)58-22-18-56(19-23-58)16-17-57-20-24-59(25-21-57)42-37(48)27-35-36(41(42)49)30-60(45(35)64)15-7-3-4-8-31-11-14-40(62)53-44(31)63/h12-13,26-29,31,33H,3-11,14-25,30H2,1-2H3,(H,53,62,63)(H,50,51,52,54).
What are the key properties of 7-cyclopentyl-2-[[5-[4-[2-[4-[2-[5-(2,6-dioxopiperidin-3-yl)pentyl]-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-[5-(2,6-dioxopiperidin-3-yl)pentyl]-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 895.07 g/mol, XLogP of 5.18, 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]-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 155244264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).