6-acetyl-2-[[5-[4-(2-bromoethyl)piperazin-1-yl]-2-pyridinyl]amino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one;3-[6-[4-[[1-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;tert-butyl 4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-formylpiperidine-1-carboxylate;hydron;3-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;3-[3-oxo-6-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;dihydrochloride

C154H206BrCl2N34O21+ — CID 161496511

IUPAC6-acetyl-2-[[5-[4-(2-bromoethyl)piperazin-1-yl]-2-pyridinyl]amino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one;3-[6-[4-[[1-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;tert-butyl 4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-formylpiperidine-1-carboxylate;hydron;3-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;3-[3-oxo-6-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;dihydrochloride
SMILESCC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CCBr)CC4)cn3)nc2n(C2CCCC2)c1=O.CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CCN5CCC(CN6CCN(c7ccc8c(c7)CN(C7CCC(=O)NC7=O)C8=O)CC6)CC5)CC4)cn3)nc2n(C2CCCC2)c1=O.CC(C)(C)OC(=O)N1CCC(C=O)CC1.CC(C)(C)OC(=O)N1CCC(CN2CCN(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)CC1.Cl.Cl.O=C1CCC(N2Cc3cc(N4CCN(CC5CCNCC5)CC4)ccc3C2=O)C(=O)N1.O=C1CCC(N2Cc3cc(N4CCNCC4)ccc3C2=O)C(=O)N1.[H+]
InChIInChI=1S/C49H62N12O5.C28H39N5O5.C26H32BrN7O2.C23H31N5O3.C17H20N4O3.C11H19NO3.2ClH/c1-32-40-29-51-49(54-45(40)61(36-5-3-4-6-36)48(66)44(32)33(2)62)52-42-11-8-38(28-50-42)59-23-19-56(20-24-59)18-17-55-15-13-34(14-16-55)30-57-21-25-58(26-22-57)37-7-9-39-35(27-37)31-60(47(39)65)41-10-12-43(63)53-46(41)64;1-28(2,3)38-27(37)32-10-8-19(9-11-32)17-30-12-14-31(15-13-30)21-4-5-22-20(16-21)18-33(26(22)36)23-6-7-24(34)29-25(23)35;1-17-21-16-29-26(31-24(21)34(19-5-3-4-6-19)25(36)23(17)18(2)35)30-22-8-7-20(15-28-22)33-13-11-32(10-9-27)12-14-33;29-21-4-3-20(22(30)25-21)28-15-17-13-18(1-2-19(17)23(28)31)27-11-9-26(10-12-27)14-16-5-7-24-8-6-16;22-15-4-3-14(16(23)19-15)21-10-11-9-12(1-2-13(11)17(21)24)20-7-5-18-6-8-20;1-11(2,3)15-10(14)12-6-4-9(8-13)5-7-12;;/h7-9,11,27-29,34,36,41H,3-6,10,12-26,30-31H2,1-2H3,(H,53,63,64)(H,50,51,52,54);4-5,16,19,23H,6-15,17-18H2,1-3H3,(H,29,34,35);7-8,15-16,19H,3-6,9-14H2,1-2H3,(H,28,29,30,31);1-2,13,16,20,24H,3-12,14-15H2,(H,25,29,30);1-2,9,14,18H,3-8,10H2,(H,19,22,23);8-9H,4-7H2,1-3H3;2*1H/p+1
InChIKeyWKRNNAWWFVXFHG-UHFFFAOYSA-O
MW3020.37 g/mol
LogP13.48
Rot. Bonds30

About 6-acetyl-2-[[5-[4-(2-bromoethyl)piperazin-1-yl]-2-pyridinyl]amino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one;3-[6-[4-[[1-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;tert-butyl 4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-formylpiperidine-1-carboxylate;hydron;3-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;3-[3-oxo-6-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;dihydrochloride

6-acetyl-2-[[5-[4-(2-bromoethyl)piperazin-1-yl]-2-pyridinyl]amino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one;3-[6-[4-[[1-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;tert-butyl 4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-formylpiperidine-1-carboxylate;hydron;3-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;3-[3-oxo-6-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;dihydrochloride (PubChem CID 161496511) has the molecular formula C154H206BrCl2N34O21+ and a molecular weight of 3020.37 g/mol. Its IUPAC name is 6-acetyl-2-[[5-[4-(2-bromoethyl)piperazin-1-yl]-2-pyridinyl]amino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one;3-[6-[4-[[1-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;tert-butyl 4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-formylpiperidine-1-carboxylate;hydron;3-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;3-[3-oxo-6-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;dihydrochloride.

Molecular Properties

Compound Name6-acetyl-2-[[5-[4-(2-bromoethyl)piperazin-1-yl]-2-pyridinyl]amino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one;3-[6-[4-[[1-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;tert-butyl 4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-formylpiperidine-1-carboxylate;hydron;3-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;3-[3-oxo-6-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;dihydrochloride
PubChem CID161496511
Molecular FormulaC154H206BrCl2N34O21+
Molecular Weight3020.37 g/mol
Exact Mass3016.47
IUPAC Name6-acetyl-2-[[5-[4-(2-bromoethyl)piperazin-1-yl]-2-pyridinyl]amino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one;3-[6-[4-[[1-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;tert-butyl 4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-formylpiperidine-1-carboxylate;hydron;3-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;3-[3-oxo-6-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;dihydrochloride
SMILESCC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CCBr)CC4)cn3)nc2n(C2CCCC2)c1=O.CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CCN5CCC(CN6CCN(c7ccc8c(c7)CN(C7CCC(=O)NC7=O)C8=O)CC6)CC5)CC4)cn3)nc2n(C2CCCC2)c1=O.CC(C)(C)OC(=O)N1CCC(C=O)CC1.CC(C)(C)OC(=O)N1CCC(CN2CCN(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)CC1.Cl.Cl.O=C1CCC(N2Cc3cc(N4CCN(CC5CCNCC5)CC4)ccc3C2=O)C(=O)N1.O=C1CCC(N2Cc3cc(N4CCNCC4)ccc3C2=O)C(=O)N1.[H+]
InChIInChI=1S/C49H62N12O5.C28H39N5O5.C26H32BrN7O2.C23H31N5O3.C17H20N4O3.C11H19NO3.2ClH/c1-32-40-29-51-49(54-45(40)61(36-5-3-4-6-36)48(66)44(32)33(2)62)52-42-11-8-38(28-50-42)59-23-19-56(20-24-59)18-17-55-15-13-34(14-16-55)30-57-21-25-58(26-22-57)37-7-9-39-35(27-37)31-60(47(39)65)41-10-12-43(63)53-46(41)64;1-28(2,3)38-27(37)32-10-8-19(9-11-32)17-30-12-14-31(15-13-30)21-4-5-22-20(16-21)18-33(26(22)36)23-6-7-24(34)29-25(23)35;1-17-21-16-29-26(31-24(21)34(19-5-3-4-6-19)25(36)23(17)18(2)35)30-22-8-7-20(15-28-22)33-13-11-32(10-9-27)12-14-33;29-21-4-3-20(22(30)25-21)28-15-17-13-18(1-2-19(17)23(28)31)27-11-9-26(10-12-27)14-16-5-7-24-8-6-16;22-15-4-3-14(16(23)19-15)21-10-11-9-12(1-2-13(11)17(21)24)20-7-5-18-6-8-20;1-11(2,3)15-10(14)12-6-4-9(8-13)5-7-12;;/h7-9,11,27-29,34,36,41H,3-6,10,12-26,30-31H2,1-2H3,(H,53,63,64)(H,50,51,52,54);4-5,16,19,23H,6-15,17-18H2,1-3H3,(H,29,34,35);7-8,15-16,19H,3-6,9-14H2,1-2H3,(H,28,29,30,31);1-2,13,16,20,24H,3-12,14-15H2,(H,25,29,30);1-2,9,14,18H,3-8,10H2,(H,19,22,23);8-9H,4-7H2,1-3H3;2*1H/p+1
InChIKeyWKRNNAWWFVXFHG-UHFFFAOYSA-O
XLogP13.48
TPSA584.55 Ų
H-Bond Donors8
H-Bond Acceptors45
Rotatable Bonds30
Heavy Atoms212
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003020.37
LogP ≤ 513.48
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1045

Computed Properties (RDKit)

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

Analyze 6-acetyl-2-[[5-[4-(2-bromoethyl)piperazin-1-yl]-2-pyridinyl]amino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one;3-[6-[4-[[1-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;tert-butyl 4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-formylpiperidine-1-carboxylate;hydron;3-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;3-[3-oxo-6-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;dihydrochloride with MolForge

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Launch Full Analysis

Related Compounds

3-[6-[4-[[1-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-5,7-difluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155229386
3-[6-[4-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]butylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169054498
bis(3-[6-[4-[[1-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione);3-[6-[4-[1-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-4-yl]oxypiperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;7-cyclopentyl-2-[[5-[4-[2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperidin-1-yl]ethyl]piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 158151758
3-[6-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 168871125
3-[6-[1-[[4-[4-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]butoxy]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166484400
3-[6-[4-[[1-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]ethyl]-2-oxopiperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 158357645
(3S)-3-[6-[4-[[1-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 157451133
3-[7-[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]propylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 153351478
tert-butyl N-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]carbamate
CID 134605797
5-[4-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]azepan-1-yl]-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 176736898
tert-butyl 4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-formylpiperidine-1-carboxylate;2-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione
CID 163799042
5-[3-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperidin-1-yl]methyl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 169054447

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-2-[[5-[4-(2-bromoethyl)piperazin-1-yl]-2-pyridinyl]amino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one;3-[6-[4-[[1-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;tert-butyl 4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-formylpiperidine-1-carboxylate;hydron;3-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;3-[3-oxo-6-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;dihydrochloride?
The IUPAC name of 6-acetyl-2-[[5-[4-(2-bromoethyl)piperazin-1-yl]-2-pyridinyl]amino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one;3-[6-[4-[[1-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;tert-butyl 4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-formylpiperidine-1-carboxylate;hydron;3-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;3-[3-oxo-6-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;dihydrochloride (CID 161496511) is 6-acetyl-2-[[5-[4-(2-bromoethyl)piperazin-1-yl]-2-pyridinyl]amino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one;3-[6-[4-[[1-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;tert-butyl 4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-formylpiperidine-1-carboxylate;hydron;3-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;3-[3-oxo-6-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;dihydrochloride.
What is the SMILES notation for 6-acetyl-2-[[5-[4-(2-bromoethyl)piperazin-1-yl]-2-pyridinyl]amino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one;3-[6-[4-[[1-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;tert-butyl 4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-formylpiperidine-1-carboxylate;hydron;3-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;3-[3-oxo-6-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;dihydrochloride?
The canonical SMILES for 6-acetyl-2-[[5-[4-(2-bromoethyl)piperazin-1-yl]-2-pyridinyl]amino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one;3-[6-[4-[[1-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;tert-butyl 4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-formylpiperidine-1-carboxylate;hydron;3-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;3-[3-oxo-6-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;dihydrochloride is CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CCBr)CC4)cn3)nc2n(C2CCCC2)c1=O.CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CCN5CCC(CN6CCN(c7ccc8c(c7)CN(C7CCC(=O)NC7=O)C8=O)CC6)CC5)CC4)cn3)nc2n(C2CCCC2)c1=O.CC(C)(C)OC(=O)N1CCC(C=O)CC1.CC(C)(C)OC(=O)N1CCC(CN2CCN(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)CC1.Cl.Cl.O=C1CCC(N2Cc3cc(N4CCN(CC5CCNCC5)CC4)ccc3C2=O)C(=O)N1.O=C1CCC(N2Cc3cc(N4CCNCC4)ccc3C2=O)C(=O)N1.[H+].
What is the InChIKey of 6-acetyl-2-[[5-[4-(2-bromoethyl)piperazin-1-yl]-2-pyridinyl]amino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one;3-[6-[4-[[1-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;tert-butyl 4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-formylpiperidine-1-carboxylate;hydron;3-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;3-[3-oxo-6-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;dihydrochloride?
The InChIKey is WKRNNAWWFVXFHG-UHFFFAOYSA-O. The full InChI is InChI=1S/C49H62N12O5.C28H39N5O5.C26H32BrN7O2.C23H31N5O3.C17H20N4O3.C11H19NO3.2ClH/c1-32-40-29-51-49(54-45(40)61(36-5-3-4-6-36)48(66)44(32)33(2)62)52-42-11-8-38(28-50-42)59-23-19-56(20-24-59)18-17-55-15-13-34(14-16-55)30-57-21-25-58(26-22-57)37-7-9-39-35(27-37)31-60(47(39)65)41-10-12-43(63)53-46(41)64;1-28(2,3)38-27(37)32-10-8-19(9-11-32)17-30-12-14-31(15-13-30)21-4-5-22-20(16-21)18-33(26(22)36)23-6-7-24(34)29-25(23)35;1-17-21-16-29-26(31-24(21)34(19-5-3-4-6-19)25(36)23(17)18(2)35)30-22-8-7-20(15-28-22)33-13-11-32(10-9-27)12-14-33;29-21-4-3-20(22(30)25-21)28-15-17-13-18(1-2-19(17)23(28)31)27-11-9-26(10-12-27)14-16-5-7-24-8-6-16;22-15-4-3-14(16(23)19-15)21-10-11-9-12(1-2-13(11)17(21)24)20-7-5-18-6-8-20;1-11(2,3)15-10(14)12-6-4-9(8-13)5-7-12;;/h7-9,11,27-29,34,36,41H,3-6,10,12-26,30-31H2,1-2H3,(H,53,63,64)(H,50,51,52,54);4-5,16,19,23H,6-15,17-18H2,1-3H3,(H,29,34,35);7-8,15-16,19H,3-6,9-14H2,1-2H3,(H,28,29,30,31);1-2,13,16,20,24H,3-12,14-15H2,(H,25,29,30);1-2,9,14,18H,3-8,10H2,(H,19,22,23);8-9H,4-7H2,1-3H3;2*1H/p+1.
What are the key properties of 6-acetyl-2-[[5-[4-(2-bromoethyl)piperazin-1-yl]-2-pyridinyl]amino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one;3-[6-[4-[[1-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;tert-butyl 4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-formylpiperidine-1-carboxylate;hydron;3-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;3-[3-oxo-6-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;dihydrochloride?
6-acetyl-2-[[5-[4-(2-bromoethyl)piperazin-1-yl]-2-pyridinyl]amino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one;3-[6-[4-[[1-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;tert-butyl 4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-formylpiperidine-1-carboxylate;hydron;3-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;3-[3-oxo-6-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;dihydrochloride has a molecular weight of 3020.37 g/mol, XLogP of 13.48, 30 rotatable bonds, 8 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-2-[[5-[4-(2-bromoethyl)piperazin-1-yl]-2-pyridinyl]amino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one;3-[6-[4-[[1-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;tert-butyl 4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate;tert-butyl 4-formylpiperidine-1-carboxylate;hydron;3-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;3-[3-oxo-6-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;dihydrochloride is sourced from PubChem (CID 161496511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).