N-[5-[[4-(4-aminobutyl)piperazin-1-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;tert-butyl 4-[(6-amino-3-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl N-(4-bromobutyl)carbamate;tert-butyl 4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate;tert-butyl N-[4-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]butyl]carbamate;6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;2,4-dichloro-5-fluoropyrimidine;2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetic acid;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine;4-fluoro-2-methyl-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole

C193H239BBrCl3F12N50O16 — CID 159898684

IUPACN-[5-[[4-(4-aminobutyl)piperazin-1-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;tert-butyl 4-[(6-amino-3-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl N-(4-bromobutyl)carbamate;tert-butyl 4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate;tert-butyl N-[4-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]butyl]carbamate;6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;2,4-dichloro-5-fluoropyrimidine;2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetic acid;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine;4-fluoro-2-methyl-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc(N)nc2)CC1.CC(C)(C)OC(=O)NCCCCBr.Cc1nc2c(F)cc(-c3nc(Cl)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCN(C(=O)OC(C)(C)C)CC5)cn4)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCN(CCCCN)CC5)cn4)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCN(CCCCNC(=O)OC(C)(C)C)CC5)cn4)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCNCC5)cn4)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(B3OC(C)(C)C(C)(C)O3)cc2n1C(C)C.Fc1cnc(Cl)nc1Cl.O=C(O)CNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C34H45F2N9O2.C30H36F2N8O2.C29H37F2N9.C25H28F2N8.C17H24BFN2O2.C15H13ClF2N4.C15H24N4O2.C15H13N3O6.C9H18BrNO2.C4HCl2FN2/c1-22(2)45-23(3)40-31-26(35)17-25(18-28(31)45)30-27(36)20-39-32(42-30)41-29-10-9-24(19-38-29)21-44-15-13-43(14-16-44)12-8-7-11-37-33(46)47-34(4,5)6;1-18(2)40-19(3)35-27-22(31)13-21(14-24(27)40)26-23(32)16-34-28(37-26)36-25-8-7-20(15-33-25)17-38-9-11-39(12-10-38)29(41)42-30(4,5)6;1-19(2)40-20(3)35-28-23(30)14-22(15-25(28)40)27-24(31)17-34-29(37-27)36-26-7-6-21(16-33-26)18-39-12-10-38(11-13-39)9-5-4-8-32;1-15(2)35-16(3)31-24-19(26)10-18(11-21(24)35)23-20(27)13-30-25(33-23)32-22-5-4-17(12-29-22)14-34-8-6-28-7-9-34;1-10(2)21-11(3)20-15-13(19)8-12(9-14(15)21)18-22-16(4,5)17(6,7)23-18;1-7(2)22-8(3)20-14-10(17)4-9(5-12(14)22)13-11(18)6-19-15(16)21-13;1-15(2,3)21-14(20)19-8-6-18(7-9-19)11-12-4-5-13(16)17-10-12;19-10-5-4-9(13(22)17-10)18-14(23)7-2-1-3-8(12(7)15(18)24)16-6-11(20)21;1-9(2,3)13-8(12)11-7-5-4-6-10;5-3-2(7)1-8-4(6)9-3/h9-10,17-20,22H,7-8,11-16,21H2,1-6H3,(H,37,46)(H,38,39,41,42);7-8,13-16,18H,9-12,17H2,1-6H3,(H,33,34,36,37);6-7,14-17,19H,4-5,8-13,18,32H2,1-3H3,(H,33,34,36,37);4-5,10-13,15,28H,6-9,14H2,1-3H3,(H,29,30,32,33);8-10H,1-7H3;4-7H,1-3H3;4-5,10H,6-9,11H2,1-3H3,(H2,16,17);1-3,9,16H,4-6H2,(H,20,21)(H,17,19,22);4-7H2,1-3H3,(H,11,12);1H
InChIKeyNVRDAOHIMDTBFJ-UHFFFAOYSA-N
MW3940.42 g/mol
LogP34.52
Rot. Bonds47

About N-[5-[[4-(4-aminobutyl)piperazin-1-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;tert-butyl 4-[(6-amino-3-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl N-(4-bromobutyl)carbamate;tert-butyl 4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate;tert-butyl N-[4-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]butyl]carbamate;6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;2,4-dichloro-5-fluoropyrimidine;2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetic acid;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine;4-fluoro-2-methyl-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole

N-[5-[[4-(4-aminobutyl)piperazin-1-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;tert-butyl 4-[(6-amino-3-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl N-(4-bromobutyl)carbamate;tert-butyl 4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate;tert-butyl N-[4-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]butyl]carbamate;6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;2,4-dichloro-5-fluoropyrimidine;2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetic acid;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine;4-fluoro-2-methyl-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole (PubChem CID 159898684) has the molecular formula C193H239BBrCl3F12N50O16 and a molecular weight of 3940.42 g/mol. Its IUPAC name is N-[5-[[4-(4-aminobutyl)piperazin-1-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;tert-butyl 4-[(6-amino-3-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl N-(4-bromobutyl)carbamate;tert-butyl 4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate;tert-butyl N-[4-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]butyl]carbamate;6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;2,4-dichloro-5-fluoropyrimidine;2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetic acid;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine;4-fluoro-2-methyl-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole.

Molecular Properties

Compound NameN-[5-[[4-(4-aminobutyl)piperazin-1-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;tert-butyl 4-[(6-amino-3-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl N-(4-bromobutyl)carbamate;tert-butyl 4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate;tert-butyl N-[4-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]butyl]carbamate;6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;2,4-dichloro-5-fluoropyrimidine;2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetic acid;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine;4-fluoro-2-methyl-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole
PubChem CID159898684
Molecular FormulaC193H239BBrCl3F12N50O16
Molecular Weight3940.42 g/mol
Exact Mass3935.76
IUPAC NameN-[5-[[4-(4-aminobutyl)piperazin-1-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;tert-butyl 4-[(6-amino-3-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl N-(4-bromobutyl)carbamate;tert-butyl 4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate;tert-butyl N-[4-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]butyl]carbamate;6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;2,4-dichloro-5-fluoropyrimidine;2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetic acid;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine;4-fluoro-2-methyl-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc(N)nc2)CC1.CC(C)(C)OC(=O)NCCCCBr.Cc1nc2c(F)cc(-c3nc(Cl)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCN(C(=O)OC(C)(C)C)CC5)cn4)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCN(CCCCN)CC5)cn4)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCN(CCCCNC(=O)OC(C)(C)C)CC5)cn4)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCNCC5)cn4)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(B3OC(C)(C)C(C)(C)O3)cc2n1C(C)C.Fc1cnc(Cl)nc1Cl.O=C(O)CNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C34H45F2N9O2.C30H36F2N8O2.C29H37F2N9.C25H28F2N8.C17H24BFN2O2.C15H13ClF2N4.C15H24N4O2.C15H13N3O6.C9H18BrNO2.C4HCl2FN2/c1-22(2)45-23(3)40-31-26(35)17-25(18-28(31)45)30-27(36)20-39-32(42-30)41-29-10-9-24(19-38-29)21-44-15-13-43(14-16-44)12-8-7-11-37-33(46)47-34(4,5)6;1-18(2)40-19(3)35-27-22(31)13-21(14-24(27)40)26-23(32)16-34-28(37-26)36-25-8-7-20(15-33-25)17-38-9-11-39(12-10-38)29(41)42-30(4,5)6;1-19(2)40-20(3)35-28-23(30)14-22(15-25(28)40)27-24(31)17-34-29(37-27)36-26-7-6-21(16-33-26)18-39-12-10-38(11-13-39)9-5-4-8-32;1-15(2)35-16(3)31-24-19(26)10-18(11-21(24)35)23-20(27)13-30-25(33-23)32-22-5-4-17(12-29-22)14-34-8-6-28-7-9-34;1-10(2)21-11(3)20-15-13(19)8-12(9-14(15)21)18-22-16(4,5)17(6,7)23-18;1-7(2)22-8(3)20-14-10(17)4-9(5-12(14)22)13-11(18)6-19-15(16)21-13;1-15(2,3)21-14(20)19-8-6-18(7-9-19)11-12-4-5-13(16)17-10-12;19-10-5-4-9(13(22)17-10)18-14(23)7-2-1-3-8(12(7)15(18)24)16-6-11(20)21;1-9(2,3)13-8(12)11-7-5-4-6-10;5-3-2(7)1-8-4(6)9-3/h9-10,17-20,22H,7-8,11-16,21H2,1-6H3,(H,37,46)(H,38,39,41,42);7-8,13-16,18H,9-12,17H2,1-6H3,(H,33,34,36,37);6-7,14-17,19H,4-5,8-13,18,32H2,1-3H3,(H,33,34,36,37);4-5,10-13,15,28H,6-9,14H2,1-3H3,(H,29,30,32,33);8-10H,1-7H3;4-7H,1-3H3;4-5,10H,6-9,11H2,1-3H3,(H2,16,17);1-3,9,16H,4-6H2,(H,20,21)(H,17,19,22);4-7H2,1-3H3,(H,11,12);1H
InChIKeyNVRDAOHIMDTBFJ-UHFFFAOYSA-N
XLogP34.52
TPSA748.00 Ų
H-Bond Donors12
H-Bond Acceptors59
Rotatable Bonds47
Heavy Atoms276
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003940.42
LogP ≤ 534.52
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1059

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[5-[[4-(4-aminobutyl)piperazin-1-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;tert-butyl 4-[(6-amino-3-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl N-(4-bromobutyl)carbamate;tert-butyl 4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate;tert-butyl N-[4-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]butyl]carbamate;6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;2,4-dichloro-5-fluoropyrimidine;2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetic acid;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine;4-fluoro-2-methyl-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-(4-aminobutyl)piperazin-1-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;tert-butyl 4-[(6-amino-3-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl N-(4-bromobutyl)carbamate;tert-butyl 4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate;tert-butyl N-[4-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]butyl]carbamate;6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;2,4-dichloro-5-fluoropyrimidine;2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetic acid;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine;4-fluoro-2-methyl-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole?
The IUPAC name of N-[5-[[4-(4-aminobutyl)piperazin-1-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;tert-butyl 4-[(6-amino-3-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl N-(4-bromobutyl)carbamate;tert-butyl 4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate;tert-butyl N-[4-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]butyl]carbamate;6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;2,4-dichloro-5-fluoropyrimidine;2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetic acid;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine;4-fluoro-2-methyl-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole (CID 159898684) is N-[5-[[4-(4-aminobutyl)piperazin-1-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;tert-butyl 4-[(6-amino-3-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl N-(4-bromobutyl)carbamate;tert-butyl 4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate;tert-butyl N-[4-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]butyl]carbamate;6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;2,4-dichloro-5-fluoropyrimidine;2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetic acid;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine;4-fluoro-2-methyl-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole.
What is the SMILES notation for N-[5-[[4-(4-aminobutyl)piperazin-1-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;tert-butyl 4-[(6-amino-3-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl N-(4-bromobutyl)carbamate;tert-butyl 4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate;tert-butyl N-[4-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]butyl]carbamate;6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;2,4-dichloro-5-fluoropyrimidine;2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetic acid;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine;4-fluoro-2-methyl-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole?
The canonical SMILES for N-[5-[[4-(4-aminobutyl)piperazin-1-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;tert-butyl 4-[(6-amino-3-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl N-(4-bromobutyl)carbamate;tert-butyl 4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate;tert-butyl N-[4-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]butyl]carbamate;6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;2,4-dichloro-5-fluoropyrimidine;2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetic acid;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine;4-fluoro-2-methyl-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole is CC(C)(C)OC(=O)N1CCN(Cc2ccc(N)nc2)CC1.CC(C)(C)OC(=O)NCCCCBr.Cc1nc2c(F)cc(-c3nc(Cl)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCN(C(=O)OC(C)(C)C)CC5)cn4)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCN(CCCCN)CC5)cn4)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCN(CCCCNC(=O)OC(C)(C)C)CC5)cn4)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCNCC5)cn4)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(B3OC(C)(C)C(C)(C)O3)cc2n1C(C)C.Fc1cnc(Cl)nc1Cl.O=C(O)CNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of N-[5-[[4-(4-aminobutyl)piperazin-1-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;tert-butyl 4-[(6-amino-3-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl N-(4-bromobutyl)carbamate;tert-butyl 4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate;tert-butyl N-[4-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]butyl]carbamate;6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;2,4-dichloro-5-fluoropyrimidine;2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetic acid;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine;4-fluoro-2-methyl-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole?
The InChIKey is NVRDAOHIMDTBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45F2N9O2.C30H36F2N8O2.C29H37F2N9.C25H28F2N8.C17H24BFN2O2.C15H13ClF2N4.C15H24N4O2.C15H13N3O6.C9H18BrNO2.C4HCl2FN2/c1-22(2)45-23(3)40-31-26(35)17-25(18-28(31)45)30-27(36)20-39-32(42-30)41-29-10-9-24(19-38-29)21-44-15-13-43(14-16-44)12-8-7-11-37-33(46)47-34(4,5)6;1-18(2)40-19(3)35-27-22(31)13-21(14-24(27)40)26-23(32)16-34-28(37-26)36-25-8-7-20(15-33-25)17-38-9-11-39(12-10-38)29(41)42-30(4,5)6;1-19(2)40-20(3)35-28-23(30)14-22(15-25(28)40)27-24(31)17-34-29(37-27)36-26-7-6-21(16-33-26)18-39-12-10-38(11-13-39)9-5-4-8-32;1-15(2)35-16(3)31-24-19(26)10-18(11-21(24)35)23-20(27)13-30-25(33-23)32-22-5-4-17(12-29-22)14-34-8-6-28-7-9-34;1-10(2)21-11(3)20-15-13(19)8-12(9-14(15)21)18-22-16(4,5)17(6,7)23-18;1-7(2)22-8(3)20-14-10(17)4-9(5-12(14)22)13-11(18)6-19-15(16)21-13;1-15(2,3)21-14(20)19-8-6-18(7-9-19)11-12-4-5-13(16)17-10-12;19-10-5-4-9(13(22)17-10)18-14(23)7-2-1-3-8(12(7)15(18)24)16-6-11(20)21;1-9(2,3)13-8(12)11-7-5-4-6-10;5-3-2(7)1-8-4(6)9-3/h9-10,17-20,22H,7-8,11-16,21H2,1-6H3,(H,37,46)(H,38,39,41,42);7-8,13-16,18H,9-12,17H2,1-6H3,(H,33,34,36,37);6-7,14-17,19H,4-5,8-13,18,32H2,1-3H3,(H,33,34,36,37);4-5,10-13,15,28H,6-9,14H2,1-3H3,(H,29,30,32,33);8-10H,1-7H3;4-7H,1-3H3;4-5,10H,6-9,11H2,1-3H3,(H2,16,17);1-3,9,16H,4-6H2,(H,20,21)(H,17,19,22);4-7H2,1-3H3,(H,11,12);1H.
What are the key properties of N-[5-[[4-(4-aminobutyl)piperazin-1-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;tert-butyl 4-[(6-amino-3-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl N-(4-bromobutyl)carbamate;tert-butyl 4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate;tert-butyl N-[4-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]butyl]carbamate;6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;2,4-dichloro-5-fluoropyrimidine;2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetic acid;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine;4-fluoro-2-methyl-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole?
N-[5-[[4-(4-aminobutyl)piperazin-1-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;tert-butyl 4-[(6-amino-3-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl N-(4-bromobutyl)carbamate;tert-butyl 4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate;tert-butyl N-[4-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]butyl]carbamate;6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;2,4-dichloro-5-fluoropyrimidine;2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetic acid;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine;4-fluoro-2-methyl-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole has a molecular weight of 3940.42 g/mol, XLogP of 34.52, 47 rotatable bonds, 12 hydrogen bond donors, and 59 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-(4-aminobutyl)piperazin-1-yl]methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;tert-butyl 4-[(6-amino-3-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl N-(4-bromobutyl)carbamate;tert-butyl 4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate;tert-butyl N-[4-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]butyl]carbamate;6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;2,4-dichloro-5-fluoropyrimidine;2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetic acid;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrimidin-2-amine;4-fluoro-2-methyl-1-propan-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole is sourced from PubChem (CID 159898684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).