bis(7-cyclopentyl-2-[[5-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-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-fluoro-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;hydrochloride

C103H124ClF3N26O11 — CID 158116085

IUPACbis(7-cyclopentyl-2-[[5-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-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-fluoro-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;hydrochloride
SMILESCN(C)C(=O)c1cc2cnc(Cc3ccc(N4CCN(CCN5CCN(c6cc7c(cc6F)C(=O)N(C6CCC(=O)NC6=O)C7)CC5)CC4)cn3)nc2n1C1CCCC1.CN(C)C(=O)c1cc2cnc(Cc3ccc(N4CCN(CCN5CCN(c6cc7c(cc6F)C(=O)N(C6CCC(=O)NC6=O)C7)CC5)CC4)cn3)nc2n1C1CCCC1.Cl.O=C1CCC(N2Cc3cc(N4CCNCC4)c(F)cc3C2=O)C(=O)N1
InChIInChI=1S/2C43H52FN11O4.C17H19FN4O3.ClH/c2*1-49(2)43(59)37-21-28-25-46-38(47-40(28)55(37)31-5-3-4-6-31)23-30-7-8-32(26-45-30)52-17-13-50(14-18-52)11-12-51-15-19-53(20-16-51)36-22-29-27-54(42(58)33(29)24-34(36)44)35-9-10-39(56)48-41(35)57;18-12-8-11-10(7-14(12)21-5-3-19-4-6-21)9-22(17(11)25)13-1-2-15(23)20-16(13)24;/h2*7-8,21-22,24-26,31,35H,3-6,9-20,23,27H2,1-2H3,(H,48,56,57);7-8,13,19H,1-6,9H2,(H,20,23,24);1H
InChIKeySWBIPRKUAJDSEL-UHFFFAOYSA-N
MW1994.74 g/mol
LogP6.57
Rot. Bonds22

About bis(7-cyclopentyl-2-[[5-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-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-fluoro-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)-6-fluoro-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-fluoro-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;hydrochloride (PubChem CID 158116085) has the molecular formula C103H124ClF3N26O11 and a molecular weight of 1994.74 g/mol. Its IUPAC name is bis(7-cyclopentyl-2-[[5-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-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-fluoro-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)-6-fluoro-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-fluoro-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;hydrochloride
PubChem CID158116085
Molecular FormulaC103H124ClF3N26O11
Molecular Weight1994.74 g/mol
Exact Mass1992.96
IUPAC Namebis(7-cyclopentyl-2-[[5-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-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-fluoro-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;hydrochloride
SMILESCN(C)C(=O)c1cc2cnc(Cc3ccc(N4CCN(CCN5CCN(c6cc7c(cc6F)C(=O)N(C6CCC(=O)NC6=O)C7)CC5)CC4)cn3)nc2n1C1CCCC1.CN(C)C(=O)c1cc2cnc(Cc3ccc(N4CCN(CCN5CCN(c6cc7c(cc6F)C(=O)N(C6CCC(=O)NC6=O)C7)CC5)CC4)cn3)nc2n1C1CCCC1.Cl.O=C1CCC(N2Cc3cc(N4CCNCC4)c(F)cc3C2=O)C(=O)N1
InChIInChI=1S/2C43H52FN11O4.C17H19FN4O3.ClH/c2*1-49(2)43(59)37-21-28-25-46-38(47-40(28)55(37)31-5-3-4-6-31)23-30-7-8-32(26-45-30)52-17-13-50(14-18-52)11-12-51-15-19-53(20-16-51)36-22-29-27-54(42(58)33(29)24-34(36)44)35-9-10-39(56)48-41(35)57;18-12-8-11-10(7-14(12)21-5-3-19-4-6-21)9-22(17(11)25)13-1-2-15(23)20-16(13)24;/h2*7-8,21-22,24-26,31,35H,3-6,9-20,23,27H2,1-2H3,(H,48,56,57);7-8,13,19H,1-6,9H2,(H,20,23,24);1H
InChIKeySWBIPRKUAJDSEL-UHFFFAOYSA-N
XLogP6.57
TPSA368.45 Ų
H-Bond Donors4
H-Bond Acceptors29
Rotatable Bonds22
Heavy Atoms144
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001994.74
LogP ≤ 56.57
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)-6-fluoro-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-fluoro-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
(3R)-N-[3-[5-[2-[2-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.4]octan-7-yl]pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 167399082
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
5-[4-[4-[[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]phenyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 172442557
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

Frequently Asked Questions

What is the IUPAC name of bis(7-cyclopentyl-2-[[5-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-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-fluoro-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)-6-fluoro-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-fluoro-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;hydrochloride (CID 158116085) is bis(7-cyclopentyl-2-[[5-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-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-fluoro-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)-6-fluoro-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-fluoro-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)-6-fluoro-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-fluoro-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;hydrochloride is CN(C)C(=O)c1cc2cnc(Cc3ccc(N4CCN(CCN5CCN(c6cc7c(cc6F)C(=O)N(C6CCC(=O)NC6=O)C7)CC5)CC4)cn3)nc2n1C1CCCC1.CN(C)C(=O)c1cc2cnc(Cc3ccc(N4CCN(CCN5CCN(c6cc7c(cc6F)C(=O)N(C6CCC(=O)NC6=O)C7)CC5)CC4)cn3)nc2n1C1CCCC1.Cl.O=C1CCC(N2Cc3cc(N4CCNCC4)c(F)cc3C2=O)C(=O)N1.
What is the InChIKey of bis(7-cyclopentyl-2-[[5-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-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-fluoro-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;hydrochloride?
The InChIKey is SWBIPRKUAJDSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C43H52FN11O4.C17H19FN4O3.ClH/c2*1-49(2)43(59)37-21-28-25-46-38(47-40(28)55(37)31-5-3-4-6-31)23-30-7-8-32(26-45-30)52-17-13-50(14-18-52)11-12-51-15-19-53(20-16-51)36-22-29-27-54(42(58)33(29)24-34(36)44)35-9-10-39(56)48-41(35)57;18-12-8-11-10(7-14(12)21-5-3-19-4-6-21)9-22(17(11)25)13-1-2-15(23)20-16(13)24;/h2*7-8,21-22,24-26,31,35H,3-6,9-20,23,27H2,1-2H3,(H,48,56,57);7-8,13,19H,1-6,9H2,(H,20,23,24);1H.
What are the key properties of bis(7-cyclopentyl-2-[[5-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-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-fluoro-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)-6-fluoro-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-fluoro-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;hydrochloride has a molecular weight of 1994.74 g/mol, XLogP of 6.57, 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)-6-fluoro-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-fluoro-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;hydrochloride is sourced from PubChem (CID 158116085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).