1-[1-butan-2-yl-5-[5-chloro-2-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]indol-2-yl]ethanone;1-cyclopentyl-5-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-N,N-dimethylindole-2-carboxamide;4-(7-cyclopentyl-6-methylpyrrolo[2,3-d]pyrimidin-4-yl)-5-fluoro-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine;4-(1-cyclopropyl-2-methyl-3-propan-2-ylindol-5-yl)-N-[5-[(4-cyclopropylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine;4-[1,2-dimethyl-3-(trifluoromethyl)indol-5-yl]-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-N,N-dimethyl-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-6-carboxamide;5-fluoro-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-4-(8-methyl-9-propan-2-ylpurin-2-yl)pyrimidin-2-amine;5-fluoro-4-(8-methyl-9-propan-2-ylpurin-2-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine

C216H252ClF9N68O3 — CID 161242118

IUPAC1-[1-butan-2-yl-5-[5-chloro-2-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]indol-2-yl]ethanone;1-cyclopentyl-5-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-N,N-dimethylindole-2-carboxamide;4-(7-cyclopentyl-6-methylpyrrolo[2,3-d]pyrimidin-4-yl)-5-fluoro-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine;4-(1-cyclopropyl-2-methyl-3-propan-2-ylindol-5-yl)-N-[5-[(4-cyclopropylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine;4-[1,2-dimethyl-3-(trifluoromethyl)indol-5-yl]-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-N,N-dimethyl-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-6-carboxamide;5-fluoro-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-4-(8-methyl-9-propan-2-ylpurin-2-yl)pyrimidin-2-amine;5-fluoro-4-(8-methyl-9-propan-2-ylpurin-2-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine
SMILESCC(C)n1c(C(=O)N(C)C)c(F)c2c(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)ncnc21.CCC(C)n1c(C(C)=O)cc2cc(-c3nc(Nc4ccc(CN5CCN(C)CC5)cn4)ncc3Cl)ccc21.CN(C)C(=O)c1cc2cc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)ccc2n1C1CCCC1.Cc1c(C(C)C)c2cc(-c3ccnc(Nc4ccc(CN5CCN(C6CC6)CC5)cn4)n3)ccc2n1C1CC1.Cc1c(C(F)(F)F)c2cc(-c3ccnc(Nc4ccc(CN5CCN(C(C)C)CC5)cn4)n3)ccc2n1C.Cc1cc2c(-c3nc(Nc4ccc(CN5CCN(C)CC5)cn4)ncc3F)ncnc2n1C1CCCC1.Cc1nc2cnc(-c3nc(Nc4ccc(CN5CCN(C)CC5)cn4)ncc3F)nc2n1C(C)C.Cc1nc2cnc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)nc2n1C(C)C
InChIInChI=1S/C32H39N7.C29H34ClN7O.C29H33FN8O.C28H32F3N7.C27H32FN9.C25H28F2N10O.C24H29FN10.C22H25FN10/c1-21(2)31-22(3)39(26-8-9-26)29-10-5-24(18-27(29)31)28-12-13-33-32(35-28)36-30-11-4-23(19-34-30)20-37-14-16-38(17-15-37)25-6-7-25;1-5-19(2)37-25-8-7-22(14-23(25)15-26(37)20(3)38)28-24(30)17-32-29(34-28)33-27-9-6-21(16-31-27)18-36-12-10-35(4)11-13-36;1-36(2)28(39)25-16-20-15-19(7-9-24(20)38(25)21-5-3-4-6-21)27-23(30)18-33-29(35-27)34-26-10-8-22(17-32-26)37-13-11-31-12-14-37;1-18(2)38-13-11-37(12-14-38)17-20-5-8-25(33-16-20)35-27-32-10-9-23(34-27)21-6-7-24-22(15-21)26(28(29,30)31)19(3)36(24)4;1-18-13-21-24(31-17-32-26(21)37(18)20-5-3-4-6-20)25-22(28)15-30-27(34-25)33-23-8-7-19(14-29-23)16-36-11-9-35(2)10-12-36;1-14(2)37-22(24(38)35(3)4)19(27)18-21(31-13-32-23(18)37)20-16(26)12-30-25(34-20)33-17-6-5-15(11-29-17)36-9-7-28-8-10-36;1-15(2)35-16(3)29-19-13-27-22(32-23(19)35)21-18(25)12-28-24(31-21)30-20-6-5-17(11-26-20)14-34-9-7-33(4)8-10-34;1-13(2)33-14(3)28-17-12-26-20(31-21(17)33)19-16(23)11-27-22(30-19)29-18-5-4-15(10-25-18)32-8-6-24-7-9-32/h4-5,10-13,18-19,21,25-26H,6-9,14-17,20H2,1-3H3,(H,33,34,35,36);6-9,14-17,19H,5,10-13,18H2,1-4H3,(H,31,32,33,34);7-10,15-18,21,31H,3-6,11-14H2,1-2H3,(H,32,33,34,35);5-10,15-16,18H,11-14,17H2,1-4H3,(H,32,33,34,35);7-8,13-15,17,20H,3-6,9-12,16H2,1-2H3,(H,29,30,33,34);5-6,11-14,28H,7-10H2,1-4H3,(H,29,30,33,34);5-6,11-13,15H,7-10,14H2,1-4H3,(H,26,28,30,31);4-5,10-13,24H,6-9H2,1-3H3,(H,25,27,29,30)
InChIKeyVADNRXCFKCNDOD-UHFFFAOYSA-N
MW4055.30 g/mol
LogP35.72
Rot. Bonds51

About 1-[1-butan-2-yl-5-[5-chloro-2-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]indol-2-yl]ethanone;1-cyclopentyl-5-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-N,N-dimethylindole-2-carboxamide;4-(7-cyclopentyl-6-methylpyrrolo[2,3-d]pyrimidin-4-yl)-5-fluoro-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine;4-(1-cyclopropyl-2-methyl-3-propan-2-ylindol-5-yl)-N-[5-[(4-cyclopropylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine;4-[1,2-dimethyl-3-(trifluoromethyl)indol-5-yl]-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-N,N-dimethyl-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-6-carboxamide;5-fluoro-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-4-(8-methyl-9-propan-2-ylpurin-2-yl)pyrimidin-2-amine;5-fluoro-4-(8-methyl-9-propan-2-ylpurin-2-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine

1-[1-butan-2-yl-5-[5-chloro-2-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]indol-2-yl]ethanone;1-cyclopentyl-5-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-N,N-dimethylindole-2-carboxamide;4-(7-cyclopentyl-6-methylpyrrolo[2,3-d]pyrimidin-4-yl)-5-fluoro-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine;4-(1-cyclopropyl-2-methyl-3-propan-2-ylindol-5-yl)-N-[5-[(4-cyclopropylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine;4-[1,2-dimethyl-3-(trifluoromethyl)indol-5-yl]-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-N,N-dimethyl-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-6-carboxamide;5-fluoro-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-4-(8-methyl-9-propan-2-ylpurin-2-yl)pyrimidin-2-amine;5-fluoro-4-(8-methyl-9-propan-2-ylpurin-2-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine (PubChem CID 161242118) has the molecular formula C216H252ClF9N68O3 and a molecular weight of 4055.30 g/mol. Its IUPAC name is 1-[1-butan-2-yl-5-[5-chloro-2-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]indol-2-yl]ethanone;1-cyclopentyl-5-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-N,N-dimethylindole-2-carboxamide;4-(7-cyclopentyl-6-methylpyrrolo[2,3-d]pyrimidin-4-yl)-5-fluoro-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine;4-(1-cyclopropyl-2-methyl-3-propan-2-ylindol-5-yl)-N-[5-[(4-cyclopropylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine;4-[1,2-dimethyl-3-(trifluoromethyl)indol-5-yl]-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-N,N-dimethyl-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-6-carboxamide;5-fluoro-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-4-(8-methyl-9-propan-2-ylpurin-2-yl)pyrimidin-2-amine;5-fluoro-4-(8-methyl-9-propan-2-ylpurin-2-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine.

Molecular Properties

Compound Name1-[1-butan-2-yl-5-[5-chloro-2-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]indol-2-yl]ethanone;1-cyclopentyl-5-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-N,N-dimethylindole-2-carboxamide;4-(7-cyclopentyl-6-methylpyrrolo[2,3-d]pyrimidin-4-yl)-5-fluoro-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine;4-(1-cyclopropyl-2-methyl-3-propan-2-ylindol-5-yl)-N-[5-[(4-cyclopropylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine;4-[1,2-dimethyl-3-(trifluoromethyl)indol-5-yl]-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-N,N-dimethyl-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-6-carboxamide;5-fluoro-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-4-(8-methyl-9-propan-2-ylpurin-2-yl)pyrimidin-2-amine;5-fluoro-4-(8-methyl-9-propan-2-ylpurin-2-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine
PubChem CID161242118
Molecular FormulaC216H252ClF9N68O3
Molecular Weight4055.30 g/mol
Exact Mass4052.12
IUPAC Name1-[1-butan-2-yl-5-[5-chloro-2-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]indol-2-yl]ethanone;1-cyclopentyl-5-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-N,N-dimethylindole-2-carboxamide;4-(7-cyclopentyl-6-methylpyrrolo[2,3-d]pyrimidin-4-yl)-5-fluoro-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine;4-(1-cyclopropyl-2-methyl-3-propan-2-ylindol-5-yl)-N-[5-[(4-cyclopropylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine;4-[1,2-dimethyl-3-(trifluoromethyl)indol-5-yl]-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-N,N-dimethyl-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-6-carboxamide;5-fluoro-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-4-(8-methyl-9-propan-2-ylpurin-2-yl)pyrimidin-2-amine;5-fluoro-4-(8-methyl-9-propan-2-ylpurin-2-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine
SMILESCC(C)n1c(C(=O)N(C)C)c(F)c2c(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)ncnc21.CCC(C)n1c(C(C)=O)cc2cc(-c3nc(Nc4ccc(CN5CCN(C)CC5)cn4)ncc3Cl)ccc21.CN(C)C(=O)c1cc2cc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)ccc2n1C1CCCC1.Cc1c(C(C)C)c2cc(-c3ccnc(Nc4ccc(CN5CCN(C6CC6)CC5)cn4)n3)ccc2n1C1CC1.Cc1c(C(F)(F)F)c2cc(-c3ccnc(Nc4ccc(CN5CCN(C(C)C)CC5)cn4)n3)ccc2n1C.Cc1cc2c(-c3nc(Nc4ccc(CN5CCN(C)CC5)cn4)ncc3F)ncnc2n1C1CCCC1.Cc1nc2cnc(-c3nc(Nc4ccc(CN5CCN(C)CC5)cn4)ncc3F)nc2n1C(C)C.Cc1nc2cnc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)nc2n1C(C)C
InChIInChI=1S/C32H39N7.C29H34ClN7O.C29H33FN8O.C28H32F3N7.C27H32FN9.C25H28F2N10O.C24H29FN10.C22H25FN10/c1-21(2)31-22(3)39(26-8-9-26)29-10-5-24(18-27(29)31)28-12-13-33-32(35-28)36-30-11-4-23(19-34-30)20-37-14-16-38(17-15-37)25-6-7-25;1-5-19(2)37-25-8-7-22(14-23(25)15-26(37)20(3)38)28-24(30)17-32-29(34-28)33-27-9-6-21(16-31-27)18-36-12-10-35(4)11-13-36;1-36(2)28(39)25-16-20-15-19(7-9-24(20)38(25)21-5-3-4-6-21)27-23(30)18-33-29(35-27)34-26-10-8-22(17-32-26)37-13-11-31-12-14-37;1-18(2)38-13-11-37(12-14-38)17-20-5-8-25(33-16-20)35-27-32-10-9-23(34-27)21-6-7-24-22(15-21)26(28(29,30)31)19(3)36(24)4;1-18-13-21-24(31-17-32-26(21)37(18)20-5-3-4-6-20)25-22(28)15-30-27(34-25)33-23-8-7-19(14-29-23)16-36-11-9-35(2)10-12-36;1-14(2)37-22(24(38)35(3)4)19(27)18-21(31-13-32-23(18)37)20-16(26)12-30-25(34-20)33-17-6-5-15(11-29-17)36-9-7-28-8-10-36;1-15(2)35-16(3)29-19-13-27-22(32-23(19)35)21-18(25)12-28-24(31-21)30-20-6-5-17(11-26-20)14-34-9-7-33(4)8-10-34;1-13(2)33-14(3)28-17-12-26-20(31-21(17)33)19-16(23)11-27-22(30-19)29-18-5-4-15(10-25-18)32-8-6-24-7-9-32/h4-5,10-13,18-19,21,25-26H,6-9,14-17,20H2,1-3H3,(H,33,34,35,36);6-9,14-17,19H,5,10-13,18H2,1-4H3,(H,31,32,33,34);7-10,15-18,21,31H,3-6,11-14H2,1-2H3,(H,32,33,34,35);5-10,15-16,18H,11-14,17H2,1-4H3,(H,32,33,34,35);7-8,13-15,17,20H,3-6,9-12,16H2,1-2H3,(H,29,30,33,34);5-6,11-14,28H,7-10H2,1-4H3,(H,29,30,33,34);5-6,11-13,15H,7-10,14H2,1-4H3,(H,26,28,30,31);4-5,10-13,24H,6-9H2,1-3H3,(H,25,27,29,30)
InChIKeyVADNRXCFKCNDOD-UHFFFAOYSA-N
XLogP35.72
TPSA709.84 Ų
H-Bond Donors11
H-Bond Acceptors69
Rotatable Bonds51
Heavy Atoms297
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004055.30
LogP ≤ 535.72
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1069

Analyze 1-[1-butan-2-yl-5-[5-chloro-2-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]indol-2-yl]ethanone;1-cyclopentyl-5-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-N,N-dimethylindole-2-carboxamide;4-(7-cyclopentyl-6-methylpyrrolo[2,3-d]pyrimidin-4-yl)-5-fluoro-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine;4-(1-cyclopropyl-2-methyl-3-propan-2-ylindol-5-yl)-N-[5-[(4-cyclopropylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine;4-[1,2-dimethyl-3-(trifluoromethyl)indol-5-yl]-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-N,N-dimethyl-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-6-carboxamide;5-fluoro-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-4-(8-methyl-9-propan-2-ylpurin-2-yl)pyrimidin-2-amine;5-fluoro-4-(8-methyl-9-propan-2-ylpurin-2-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-butan-2-yl-5-[5-chloro-2-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]indol-2-yl]ethanone;1-cyclopentyl-5-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-N,N-dimethylindole-2-carboxamide;4-(7-cyclopentyl-6-methylpyrrolo[2,3-d]pyrimidin-4-yl)-5-fluoro-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine;4-(1-cyclopropyl-2-methyl-3-propan-2-ylindol-5-yl)-N-[5-[(4-cyclopropylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine;4-[1,2-dimethyl-3-(trifluoromethyl)indol-5-yl]-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-N,N-dimethyl-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-6-carboxamide;5-fluoro-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-4-(8-methyl-9-propan-2-ylpurin-2-yl)pyrimidin-2-amine;5-fluoro-4-(8-methyl-9-propan-2-ylpurin-2-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine?
The IUPAC name of 1-[1-butan-2-yl-5-[5-chloro-2-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]indol-2-yl]ethanone;1-cyclopentyl-5-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-N,N-dimethylindole-2-carboxamide;4-(7-cyclopentyl-6-methylpyrrolo[2,3-d]pyrimidin-4-yl)-5-fluoro-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine;4-(1-cyclopropyl-2-methyl-3-propan-2-ylindol-5-yl)-N-[5-[(4-cyclopropylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine;4-[1,2-dimethyl-3-(trifluoromethyl)indol-5-yl]-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-N,N-dimethyl-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-6-carboxamide;5-fluoro-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-4-(8-methyl-9-propan-2-ylpurin-2-yl)pyrimidin-2-amine;5-fluoro-4-(8-methyl-9-propan-2-ylpurin-2-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine (CID 161242118) is 1-[1-butan-2-yl-5-[5-chloro-2-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]indol-2-yl]ethanone;1-cyclopentyl-5-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-N,N-dimethylindole-2-carboxamide;4-(7-cyclopentyl-6-methylpyrrolo[2,3-d]pyrimidin-4-yl)-5-fluoro-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine;4-(1-cyclopropyl-2-methyl-3-propan-2-ylindol-5-yl)-N-[5-[(4-cyclopropylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine;4-[1,2-dimethyl-3-(trifluoromethyl)indol-5-yl]-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-N,N-dimethyl-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-6-carboxamide;5-fluoro-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-4-(8-methyl-9-propan-2-ylpurin-2-yl)pyrimidin-2-amine;5-fluoro-4-(8-methyl-9-propan-2-ylpurin-2-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine.
What is the SMILES notation for 1-[1-butan-2-yl-5-[5-chloro-2-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]indol-2-yl]ethanone;1-cyclopentyl-5-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-N,N-dimethylindole-2-carboxamide;4-(7-cyclopentyl-6-methylpyrrolo[2,3-d]pyrimidin-4-yl)-5-fluoro-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine;4-(1-cyclopropyl-2-methyl-3-propan-2-ylindol-5-yl)-N-[5-[(4-cyclopropylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine;4-[1,2-dimethyl-3-(trifluoromethyl)indol-5-yl]-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-N,N-dimethyl-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-6-carboxamide;5-fluoro-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-4-(8-methyl-9-propan-2-ylpurin-2-yl)pyrimidin-2-amine;5-fluoro-4-(8-methyl-9-propan-2-ylpurin-2-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine?
The canonical SMILES for 1-[1-butan-2-yl-5-[5-chloro-2-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]indol-2-yl]ethanone;1-cyclopentyl-5-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-N,N-dimethylindole-2-carboxamide;4-(7-cyclopentyl-6-methylpyrrolo[2,3-d]pyrimidin-4-yl)-5-fluoro-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine;4-(1-cyclopropyl-2-methyl-3-propan-2-ylindol-5-yl)-N-[5-[(4-cyclopropylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine;4-[1,2-dimethyl-3-(trifluoromethyl)indol-5-yl]-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-N,N-dimethyl-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-6-carboxamide;5-fluoro-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-4-(8-methyl-9-propan-2-ylpurin-2-yl)pyrimidin-2-amine;5-fluoro-4-(8-methyl-9-propan-2-ylpurin-2-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine is CC(C)n1c(C(=O)N(C)C)c(F)c2c(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)ncnc21.CCC(C)n1c(C(C)=O)cc2cc(-c3nc(Nc4ccc(CN5CCN(C)CC5)cn4)ncc3Cl)ccc21.CN(C)C(=O)c1cc2cc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)ccc2n1C1CCCC1.Cc1c(C(C)C)c2cc(-c3ccnc(Nc4ccc(CN5CCN(C6CC6)CC5)cn4)n3)ccc2n1C1CC1.Cc1c(C(F)(F)F)c2cc(-c3ccnc(Nc4ccc(CN5CCN(C(C)C)CC5)cn4)n3)ccc2n1C.Cc1cc2c(-c3nc(Nc4ccc(CN5CCN(C)CC5)cn4)ncc3F)ncnc2n1C1CCCC1.Cc1nc2cnc(-c3nc(Nc4ccc(CN5CCN(C)CC5)cn4)ncc3F)nc2n1C(C)C.Cc1nc2cnc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)nc2n1C(C)C.
What is the InChIKey of 1-[1-butan-2-yl-5-[5-chloro-2-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]indol-2-yl]ethanone;1-cyclopentyl-5-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-N,N-dimethylindole-2-carboxamide;4-(7-cyclopentyl-6-methylpyrrolo[2,3-d]pyrimidin-4-yl)-5-fluoro-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine;4-(1-cyclopropyl-2-methyl-3-propan-2-ylindol-5-yl)-N-[5-[(4-cyclopropylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine;4-[1,2-dimethyl-3-(trifluoromethyl)indol-5-yl]-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-N,N-dimethyl-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-6-carboxamide;5-fluoro-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-4-(8-methyl-9-propan-2-ylpurin-2-yl)pyrimidin-2-amine;5-fluoro-4-(8-methyl-9-propan-2-ylpurin-2-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine?
The InChIKey is VADNRXCFKCNDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N7.C29H34ClN7O.C29H33FN8O.C28H32F3N7.C27H32FN9.C25H28F2N10O.C24H29FN10.C22H25FN10/c1-21(2)31-22(3)39(26-8-9-26)29-10-5-24(18-27(29)31)28-12-13-33-32(35-28)36-30-11-4-23(19-34-30)20-37-14-16-38(17-15-37)25-6-7-25;1-5-19(2)37-25-8-7-22(14-23(25)15-26(37)20(3)38)28-24(30)17-32-29(34-28)33-27-9-6-21(16-31-27)18-36-12-10-35(4)11-13-36;1-36(2)28(39)25-16-20-15-19(7-9-24(20)38(25)21-5-3-4-6-21)27-23(30)18-33-29(35-27)34-26-10-8-22(17-32-26)37-13-11-31-12-14-37;1-18(2)38-13-11-37(12-14-38)17-20-5-8-25(33-16-20)35-27-32-10-9-23(34-27)21-6-7-24-22(15-21)26(28(29,30)31)19(3)36(24)4;1-18-13-21-24(31-17-32-26(21)37(18)20-5-3-4-6-20)25-22(28)15-30-27(34-25)33-23-8-7-19(14-29-23)16-36-11-9-35(2)10-12-36;1-14(2)37-22(24(38)35(3)4)19(27)18-21(31-13-32-23(18)37)20-16(26)12-30-25(34-20)33-17-6-5-15(11-29-17)36-9-7-28-8-10-36;1-15(2)35-16(3)29-19-13-27-22(32-23(19)35)21-18(25)12-28-24(31-21)30-20-6-5-17(11-26-20)14-34-9-7-33(4)8-10-34;1-13(2)33-14(3)28-17-12-26-20(31-21(17)33)19-16(23)11-27-22(30-19)29-18-5-4-15(10-25-18)32-8-6-24-7-9-32/h4-5,10-13,18-19,21,25-26H,6-9,14-17,20H2,1-3H3,(H,33,34,35,36);6-9,14-17,19H,5,10-13,18H2,1-4H3,(H,31,32,33,34);7-10,15-18,21,31H,3-6,11-14H2,1-2H3,(H,32,33,34,35);5-10,15-16,18H,11-14,17H2,1-4H3,(H,32,33,34,35);7-8,13-15,17,20H,3-6,9-12,16H2,1-2H3,(H,29,30,33,34);5-6,11-14,28H,7-10H2,1-4H3,(H,29,30,33,34);5-6,11-13,15H,7-10,14H2,1-4H3,(H,26,28,30,31);4-5,10-13,24H,6-9H2,1-3H3,(H,25,27,29,30).
What are the key properties of 1-[1-butan-2-yl-5-[5-chloro-2-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]indol-2-yl]ethanone;1-cyclopentyl-5-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-N,N-dimethylindole-2-carboxamide;4-(7-cyclopentyl-6-methylpyrrolo[2,3-d]pyrimidin-4-yl)-5-fluoro-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine;4-(1-cyclopropyl-2-methyl-3-propan-2-ylindol-5-yl)-N-[5-[(4-cyclopropylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine;4-[1,2-dimethyl-3-(trifluoromethyl)indol-5-yl]-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-N,N-dimethyl-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-6-carboxamide;5-fluoro-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-4-(8-methyl-9-propan-2-ylpurin-2-yl)pyrimidin-2-amine;5-fluoro-4-(8-methyl-9-propan-2-ylpurin-2-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine?
1-[1-butan-2-yl-5-[5-chloro-2-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]indol-2-yl]ethanone;1-cyclopentyl-5-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-N,N-dimethylindole-2-carboxamide;4-(7-cyclopentyl-6-methylpyrrolo[2,3-d]pyrimidin-4-yl)-5-fluoro-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine;4-(1-cyclopropyl-2-methyl-3-propan-2-ylindol-5-yl)-N-[5-[(4-cyclopropylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine;4-[1,2-dimethyl-3-(trifluoromethyl)indol-5-yl]-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-N,N-dimethyl-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-6-carboxamide;5-fluoro-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-4-(8-methyl-9-propan-2-ylpurin-2-yl)pyrimidin-2-amine;5-fluoro-4-(8-methyl-9-propan-2-ylpurin-2-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine has a molecular weight of 4055.30 g/mol, XLogP of 35.72, 51 rotatable bonds, 11 hydrogen bond donors, and 69 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-butan-2-yl-5-[5-chloro-2-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]indol-2-yl]ethanone;1-cyclopentyl-5-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-N,N-dimethylindole-2-carboxamide;4-(7-cyclopentyl-6-methylpyrrolo[2,3-d]pyrimidin-4-yl)-5-fluoro-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine;4-(1-cyclopropyl-2-methyl-3-propan-2-ylindol-5-yl)-N-[5-[(4-cyclopropylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine;4-[1,2-dimethyl-3-(trifluoromethyl)indol-5-yl]-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine;5-fluoro-4-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-N,N-dimethyl-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-6-carboxamide;5-fluoro-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-4-(8-methyl-9-propan-2-ylpurin-2-yl)pyrimidin-2-amine;5-fluoro-4-(8-methyl-9-propan-2-ylpurin-2-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine is sourced from PubChem (CID 161242118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).