bis(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]methyl]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide);3-(5,7-difluoro-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;hydrochloride

C103H121ClF6N26O11 — CID 157458885

IUPACbis(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]methyl]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide);3-(5,7-difluoro-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;hydrochloride
SMILESCN(C)C(=O)c1cc2cnc(Cc3ccc(N4CCN(CCN5CCN(c6c(F)cc7c(c6F)CN(C6CCC(=O)NC6=O)C7=O)CC5)CC4)cn3)nc2n1C1CCCC1.CN(C)C(=O)c1cc2cnc(Cc3ccc(N4CCN(CCN5CCN(c6c(F)cc7c(c6F)CN(C6CCC(=O)NC6=O)C7=O)CC5)CC4)cn3)nc2n1C1CCCC1.Cl.O=C1CCC(N2Cc3c(cc(F)c(N4CCNCC4)c3F)C2=O)C(=O)N1
InChIInChI=1S/2C43H51F2N11O4.C17H18F2N4O3.ClH/c2*1-50(2)43(60)35-21-27-24-47-36(48-40(27)56(35)29-5-3-4-6-29)22-28-7-8-30(25-46-28)53-17-13-51(14-18-53)11-12-52-15-19-54(20-16-52)39-33(44)23-31-32(38(39)45)26-55(42(31)59)34-9-10-37(57)49-41(34)58;18-11-7-9-10(14(19)15(11)22-5-3-20-4-6-22)8-23(17(9)26)12-1-2-13(24)21-16(12)25;/h2*7-8,21,23-25,29,34H,3-6,9-20,22,26H2,1-2H3,(H,49,57,58);7,12,20H,1-6,8H2,(H,21,24,25);1H
InChIKeyXSBAIISKIQMYIN-UHFFFAOYSA-N
MW2048.71 g/mol
LogP6.99
Rot. Bonds22

About bis(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]methyl]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide);3-(5,7-difluoro-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;hydrochloride

bis(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]methyl]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide);3-(5,7-difluoro-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;hydrochloride (PubChem CID 157458885) has the molecular formula C103H121ClF6N26O11 and a molecular weight of 2048.71 g/mol. Its IUPAC name is bis(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]methyl]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide);3-(5,7-difluoro-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;hydrochloride.

Molecular Properties

Compound Namebis(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]methyl]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide);3-(5,7-difluoro-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;hydrochloride
PubChem CID157458885
Molecular FormulaC103H121ClF6N26O11
Molecular Weight2048.71 g/mol
Exact Mass2046.93
IUPAC Namebis(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]methyl]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide);3-(5,7-difluoro-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;hydrochloride
SMILESCN(C)C(=O)c1cc2cnc(Cc3ccc(N4CCN(CCN5CCN(c6c(F)cc7c(c6F)CN(C6CCC(=O)NC6=O)C7=O)CC5)CC4)cn3)nc2n1C1CCCC1.CN(C)C(=O)c1cc2cnc(Cc3ccc(N4CCN(CCN5CCN(c6c(F)cc7c(c6F)CN(C6CCC(=O)NC6=O)C7=O)CC5)CC4)cn3)nc2n1C1CCCC1.Cl.O=C1CCC(N2Cc3c(cc(F)c(N4CCNCC4)c3F)C2=O)C(=O)N1
InChIInChI=1S/2C43H51F2N11O4.C17H18F2N4O3.ClH/c2*1-50(2)43(60)35-21-27-24-47-36(48-40(27)56(35)29-5-3-4-6-29)22-28-7-8-30(25-46-28)53-17-13-51(14-18-53)11-12-52-15-19-54(20-16-52)39-33(44)23-31-32(38(39)45)26-55(42(31)59)34-9-10-37(57)49-41(34)58;18-11-7-9-10(14(19)15(11)22-5-3-20-4-6-22)8-23(17(9)26)12-1-2-13(24)21-16(12)25;/h2*7-8,21,23-25,29,34H,3-6,9-20,22,26H2,1-2H3,(H,49,57,58);7,12,20H,1-6,8H2,(H,21,24,25);1H
InChIKeyXSBAIISKIQMYIN-UHFFFAOYSA-N
XLogP6.99
TPSA368.45 Ų
H-Bond Donors4
H-Bond Acceptors29
Rotatable Bonds22
Heavy Atoms147
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002048.71
LogP ≤ 56.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

Analyze bis(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]methyl]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide);3-(5,7-difluoro-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;hydrochloride with MolForge

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Related Compounds

N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethyl]-2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]acetamide
CID 146410948
2-(2,6-dioxopiperidin-3-yl)-5-[[5-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-5-oxopentyl]amino]isoindole-1,3-dione
CID 146411074
3-[6-[4-[[4-[[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155166675
3-[6-[4-[2-[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155166727
2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]ethylamino]isoindole-1,3-dione
CID 149683645
(3R)-N-[3-[5-[4-[4-[(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pyrrolidin-3-yl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 156010313
7-cyclopentyl-2-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexylcarbamoyl]anilino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 162663141
8-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octanamide
CID 162648431
7-[4-[4-[(8-anilino-9-cyclopentylpurin-2-yl)amino]phenyl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]heptanamide
CID 162653017
8-[4-[6-[[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]amino]-2-(4-fluoroanilino)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]octanamide
CID 162652888
3-[[2-[4-[6-[[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]amino]-2-(4-fluoroanilino)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]acetyl]amino]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanamide
CID 162655816
3-[6-[4-[[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155166717

Frequently Asked Questions

What is the IUPAC name of bis(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]methyl]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide);3-(5,7-difluoro-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;hydrochloride?
The IUPAC name of bis(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]methyl]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide);3-(5,7-difluoro-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;hydrochloride (CID 157458885) is bis(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]methyl]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide);3-(5,7-difluoro-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;hydrochloride.
What is the SMILES notation for bis(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]methyl]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide);3-(5,7-difluoro-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;hydrochloride?
The canonical SMILES for bis(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]methyl]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide);3-(5,7-difluoro-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;hydrochloride is CN(C)C(=O)c1cc2cnc(Cc3ccc(N4CCN(CCN5CCN(c6c(F)cc7c(c6F)CN(C6CCC(=O)NC6=O)C7=O)CC5)CC4)cn3)nc2n1C1CCCC1.CN(C)C(=O)c1cc2cnc(Cc3ccc(N4CCN(CCN5CCN(c6c(F)cc7c(c6F)CN(C6CCC(=O)NC6=O)C7=O)CC5)CC4)cn3)nc2n1C1CCCC1.Cl.O=C1CCC(N2Cc3c(cc(F)c(N4CCNCC4)c3F)C2=O)C(=O)N1.
What is the InChIKey of bis(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]methyl]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide);3-(5,7-difluoro-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;hydrochloride?
The InChIKey is XSBAIISKIQMYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C43H51F2N11O4.C17H18F2N4O3.ClH/c2*1-50(2)43(60)35-21-27-24-47-36(48-40(27)56(35)29-5-3-4-6-29)22-28-7-8-30(25-46-28)53-17-13-51(14-18-53)11-12-52-15-19-54(20-16-52)39-33(44)23-31-32(38(39)45)26-55(42(31)59)34-9-10-37(57)49-41(34)58;18-11-7-9-10(14(19)15(11)22-5-3-20-4-6-22)8-23(17(9)26)12-1-2-13(24)21-16(12)25;/h2*7-8,21,23-25,29,34H,3-6,9-20,22,26H2,1-2H3,(H,49,57,58);7,12,20H,1-6,8H2,(H,21,24,25);1H.
What are the key properties of bis(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]methyl]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide);3-(5,7-difluoro-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;hydrochloride?
bis(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]methyl]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide);3-(5,7-difluoro-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;hydrochloride has a molecular weight of 2048.71 g/mol, XLogP of 6.99, 22 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for bis(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]methyl]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide);3-(5,7-difluoro-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;hydrochloride is sourced from PubChem (CID 157458885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).