N-[4-[3-(aminomethyl)azetidin-1-yl]-5-bromo-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]pyrido[2,3-b]pyrazin-7-amine;benzyl N-[1-(5-bromo-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]carbamate;5-bromo-4-ethoxy-N-(6-ethoxy-3-pyridinyl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-amine;6-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione;N-(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-3-propan-2-yltriazolo[4,5-b]pyridin-6-amine;1-[5-bromo-6-ethyl-2-(3-ethylimidazo[4,5-b]pyridin-5-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-ol;2-[[5-bromo-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-5-methyl-1,3-thiazole-4-carboxylic acid;1-[5-bromo-6-ethyl-2-(4-piperidin-1-ylquinolin-7-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-ol;1-(5-bromo-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol;4-(5-bromo-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholine;bis(2,2,2-trifluoroacetic acid);1,1,1-trifluoropropan-2-one

C203H206Br10F9N69O20S7 — CID 158865646

About N-[4-[3-(aminomethyl)azetidin-1-yl]-5-bromo-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]pyrido[2,3-b]pyrazin-7-amine;benzyl N-[1-(5-bromo-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]carbamate;5-bromo-4-ethoxy-N-(6-ethoxy-3-pyridinyl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-amine;6-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione;N-(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-3-propan-2-yltriazolo[4,5-b]pyridin-6-amine;1-[5-bromo-6-ethyl-2-(3-ethylimidazo[4,5-b]pyridin-5-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-ol;2-[[5-bromo-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-5-methyl-1,3-thiazole-4-carboxylic acid;1-[5-bromo-6-ethyl-2-(4-piperidin-1-ylquinolin-7-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-ol;1-(5-bromo-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol;4-(5-bromo-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholine;bis(2,2,2-trifluoroacetic acid);1,1,1-trifluoropropan-2-one

N-[4-[3-(aminomethyl)azetidin-1-yl]-5-bromo-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]pyrido[2,3-b]pyrazin-7-amine;benzyl N-[1-(5-bromo-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]carbamate;5-bromo-4-ethoxy-N-(6-ethoxy-3-pyridinyl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-amine;6-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione;N-(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-3-propan-2-yltriazolo[4,5-b]pyridin-6-amine;1-[5-bromo-6-ethyl-2-(3-ethylimidazo[4,5-b]pyridin-5-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-ol;2-[[5-bromo-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-5-methyl-1,3-thiazole-4-carboxylic acid;1-[5-bromo-6-ethyl-2-(4-piperidin-1-ylquinolin-7-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-ol;1-(5-bromo-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol;4-(5-bromo-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholine;bis(2,2,2-trifluoroacetic acid);1,1,1-trifluoropropan-2-one (PubChem CID 158865646) has the molecular formula C203H206Br10F9N69O20S7 and a molecular weight of 5126.84 g/mol. Its IUPAC name is N-[4-[3-(aminomethyl)azetidin-1-yl]-5-bromo-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]pyrido[2,3-b]pyrazin-7-amine;benzyl N-[1-(5-bromo-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]carbamate;5-bromo-4-ethoxy-N-(6-ethoxy-3-pyridinyl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-amine;6-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione;N-(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-3-propan-2-yltriazolo[4,5-b]pyridin-6-amine;1-[5-bromo-6-ethyl-2-(3-ethylimidazo[4,5-b]pyridin-5-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-ol;2-[[5-bromo-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-5-methyl-1,3-thiazole-4-carboxylic acid;1-[5-bromo-6-ethyl-2-(4-piperidin-1-ylquinolin-7-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-ol;1-(5-bromo-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol;4-(5-bromo-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholine;bis(2,2,2-trifluoroacetic acid);1,1,1-trifluoropropan-2-one.

Molecular Properties

• Compound Name: N-[4-[3-(aminomethyl)azetidin-1-yl]-5-bromo-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]pyrido[2,3-b]pyrazin-7-amine;benzyl N-[1-(5-bromo-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]carbamate;5-bromo-4-ethoxy-N-(6-ethoxy-3-pyridinyl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-amine;6-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione;N-(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-3-propan-2-yltriazolo[4,5-b]pyridin-6-amine;1-[5-bromo-6-ethyl-2-(3-ethylimidazo[4,5-b]pyridin-5-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-ol;2-[[5-bromo-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-5-methyl-1,3-thiazole-4-carboxylic acid;1-[5-bromo-6-ethyl-2-(4-piperidin-1-ylquinolin-7-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-ol;1-(5-bromo-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol;4-(5-bromo-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholine;bis(2,2,2-trifluoroacetic acid);1,1,1-trifluoropropan-2-one
• PubChem CID: 158865646
• Molecular Formula: C203H206Br10F9N69O20S7
• Molecular Weight: 5126.84 g/mol
• Exact Mass: 5113.70
• IUPAC Name: N-[4-[3-(aminomethyl)azetidin-1-yl]-5-bromo-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]pyrido[2,3-b]pyrazin-7-amine;benzyl N-[1-(5-bromo-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]carbamate;5-bromo-4-ethoxy-N-(6-ethoxy-3-pyridinyl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-amine;6-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione;N-(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-3-propan-2-yltriazolo[4,5-b]pyridin-6-amine;1-[5-bromo-6-ethyl-2-(3-ethylimidazo[4,5-b]pyridin-5-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-ol;2-[[5-bromo-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-5-methyl-1,3-thiazole-4-carboxylic acid;1-[5-bromo-6-ethyl-2-(4-piperidin-1-ylquinolin-7-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-ol;1-(5-bromo-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol;4-(5-bromo-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholine;bis(2,2,2-trifluoroacetic acid);1,1,1-trifluoropropan-2-one
• SMILES: CC(=O)C(F)(F)F.CCOc1ccc(Nc2nc(OCC)c3c(Br)c(CC)[nH]c3n2)cn1.CCOc1nc(Nc2cnc3c(c2)c(=O)n(C)c(=O)n3C)nc2[nH]c(CC)c(Br)c12.CCOc1nc(Nc2cnc3c(c2)nnn3C(C)C)nc2[nH]c(CC)c(Br)c12.CCc1[nH]c2nc(Nc3cnc4nccnc4c3)nc(N3CC(CN)C3)c2c1Br.CCc1[nH]c2nc(Sc3ccc4c(N5CCCCC5)ccnc4c3)nc(N3CC(O)C3)c2c1Br.CCc1[nH]c2nc(Sc3ccc4ncn(CC)c4n3)nc(N3CC(O)C3)c2c1Br.CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC(NC(=O)OCc4ccccc4)C3)c2c1Br.CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC(O)C3)c2c1Br.CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CCOCC3)c2c1Br.CCc1[nH]c2nc(Sc3nc(C(=O)O)c(C)s3)nc(N3CC(O)C3)c2c1Br.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H23BrN8O2S.C25H27BrN6OS.C19H20BrN9.C19H20BrN7O3.C19H20BrN7OS.C19H18BrN7OS.C18H21BrN8O.C18H16BrN7OS.C17H20BrN5O2.C16H16BrN5O3S2.C3H3F3O.2C2HF3O2/c1-2-18-21(27)20-23(32-18)33-25(38-17-10-19-22(30-11-17)29-9-8-28-19)34-24(20)35-12-16(13-35)31-26(36)37-14-15-6-4-3-5-7-15;1-2-18-22(26)21-23(28-18)29-25(30-24(21)32-13-15(33)14-32)34-16-6-7-17-19(12-16)27-9-8-20(17)31-10-4-3-5-11-31;1-2-12-15(20)14-17(26-12)27-19(28-18(14)29-8-10(6-21)9-29)25-11-5-13-16(24-7-11)23-4-3-22-13;1-5-11-13(20)12-14(23-11)24-18(25-16(12)30-6-2)22-9-7-10-15(21-8-9)26(3)19(29)27(4)17(10)28;1-3-11-15(20)14-16(22-11)24-19(25-18(14)27-7-10(28)8-27)29-13-6-5-12-17(23-13)26(4-2)9-21-12;1-2-12-15(20)14-17(24-12)25-19(26-18(14)27-5-7-28-8-6-27)29-11-9-13-16(23-10-11)22-4-3-21-13;1-5-11-14(19)13-15(22-11)23-18(24-17(13)28-6-2)21-10-7-12-16(20-8-10)27(9(3)4)26-25-12;1-2-11-14(19)13-16(23-11)24-18(25-17(13)26-7-9(27)8-26)28-10-5-12-15(22-6-10)21-4-3-20-12;1-4-11-14(18)13-15(21-11)22-17(23-16(13)25-6-3)20-10-7-8-12(19-9-10)24-5-2;1-3-8-10(17)9-12(18-8)20-15(21-13(9)22-4-7(23)5-22)27-16-19-11(14(24)25)6(2)26-16;1-2(7)3(4,5)6;2*3-2(4,5)1(6)7/h3-11,16H,2,12-14H2,1H3,(H,31,36)(H,32,33,34);6-9,12,15,33H,2-5,10-11,13-14H2,1H3,(H,28,29,30);3-5,7,10H,2,6,8-9,21H2,1H3,(H2,25,26,27,28);7-8H,5-6H2,1-4H3,(H2,22,23,24,25);5-6,9-10,28H,3-4,7-8H2,1-2H3,(H,22,24,25);3-4,9-10H,2,5-8H2,1H3,(H,24,25,26);7-9H,5-6H2,1-4H3,(H2,21,22,23,24);3-6,9,27H,2,7-8H2,1H3,(H,23,24,25);7-9H,4-6H2,1-3H3,(H2,20,21,22,23);7,23H,3-5H2,1-2H3,(H,24,25)(H,18,20,21);1H3;2*(H,6,7)
• InChIKey: ISTNAVXODQDRJN-UHFFFAOYSA-N
• XLogP: 38.96
• TPSA: 1134.68 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 82
• Rotatable Bonds: 53
• Heavy Atoms: 318
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	5126.84
LogP ≤ 5	38.96
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	82

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(aminomethyl)azetidin-1-yl]-5-bromo-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]pyrido[2,3-b]pyrazin-7-amine;benzyl N-[1-(5-bromo-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]carbamate;5-bromo-4-ethoxy-N-(6-ethoxy-3-pyridinyl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-amine;6-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione;N-(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-3-propan-2-yltriazolo[4,5-b]pyridin-6-amine;1-[5-bromo-6-ethyl-2-(3-ethylimidazo[4,5-b]pyridin-5-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-ol;2-[[5-bromo-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-5-methyl-1,3-thiazole-4-carboxylic acid;1-[5-bromo-6-ethyl-2-(4-piperidin-1-ylquinolin-7-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-ol;1-(5-bromo-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol;4-(5-bromo-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholine;bis(2,2,2-trifluoroacetic acid);1,1,1-trifluoropropan-2-one?

The IUPAC name of N-[4-[3-(aminomethyl)azetidin-1-yl]-5-bromo-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]pyrido[2,3-b]pyrazin-7-amine;benzyl N-[1-(5-bromo-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]carbamate;5-bromo-4-ethoxy-N-(6-ethoxy-3-pyridinyl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-amine;6-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione;N-(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-3-propan-2-yltriazolo[4,5-b]pyridin-6-amine;1-[5-bromo-6-ethyl-2-(3-ethylimidazo[4,5-b]pyridin-5-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-ol;2-[[5-bromo-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-5-methyl-1,3-thiazole-4-carboxylic acid;1-[5-bromo-6-ethyl-2-(4-piperidin-1-ylquinolin-7-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-ol;1-(5-bromo-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol;4-(5-bromo-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholine;bis(2,2,2-trifluoroacetic acid);1,1,1-trifluoropropan-2-one (CID 158865646) is N-[4-[3-(aminomethyl)azetidin-1-yl]-5-bromo-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]pyrido[2,3-b]pyrazin-7-amine;benzyl N-[1-(5-bromo-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]carbamate;5-bromo-4-ethoxy-N-(6-ethoxy-3-pyridinyl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-amine;6-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione;N-(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-3-propan-2-yltriazolo[4,5-b]pyridin-6-amine;1-[5-bromo-6-ethyl-2-(3-ethylimidazo[4,5-b]pyridin-5-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-ol;2-[[5-bromo-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-5-methyl-1,3-thiazole-4-carboxylic acid;1-[5-bromo-6-ethyl-2-(4-piperidin-1-ylquinolin-7-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-ol;1-(5-bromo-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol;4-(5-bromo-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholine;bis(2,2,2-trifluoroacetic acid);1,1,1-trifluoropropan-2-one.

What is the SMILES notation for N-[4-[3-(aminomethyl)azetidin-1-yl]-5-bromo-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]pyrido[2,3-b]pyrazin-7-amine;benzyl N-[1-(5-bromo-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]carbamate;5-bromo-4-ethoxy-N-(6-ethoxy-3-pyridinyl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-amine;6-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione;N-(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-3-propan-2-yltriazolo[4,5-b]pyridin-6-amine;1-[5-bromo-6-ethyl-2-(3-ethylimidazo[4,5-b]pyridin-5-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-ol;2-[[5-bromo-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-5-methyl-1,3-thiazole-4-carboxylic acid;1-[5-bromo-6-ethyl-2-(4-piperidin-1-ylquinolin-7-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-ol;1-(5-bromo-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol;4-(5-bromo-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholine;bis(2,2,2-trifluoroacetic acid);1,1,1-trifluoropropan-2-one?

The canonical SMILES for N-[4-[3-(aminomethyl)azetidin-1-yl]-5-bromo-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]pyrido[2,3-b]pyrazin-7-amine;benzyl N-[1-(5-bromo-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]carbamate;5-bromo-4-ethoxy-N-(6-ethoxy-3-pyridinyl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-amine;6-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione;N-(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-3-propan-2-yltriazolo[4,5-b]pyridin-6-amine;1-[5-bromo-6-ethyl-2-(3-ethylimidazo[4,5-b]pyridin-5-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-ol;2-[[5-bromo-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-5-methyl-1,3-thiazole-4-carboxylic acid;1-[5-bromo-6-ethyl-2-(4-piperidin-1-ylquinolin-7-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-ol;1-(5-bromo-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol;4-(5-bromo-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholine;bis(2,2,2-trifluoroacetic acid);1,1,1-trifluoropropan-2-one is CC(=O)C(F)(F)F.CCOc1ccc(Nc2nc(OCC)c3c(Br)c(CC)[nH]c3n2)cn1.CCOc1nc(Nc2cnc3c(c2)c(=O)n(C)c(=O)n3C)nc2[nH]c(CC)c(Br)c12.CCOc1nc(Nc2cnc3c(c2)nnn3C(C)C)nc2[nH]c(CC)c(Br)c12.CCc1[nH]c2nc(Nc3cnc4nccnc4c3)nc(N3CC(CN)C3)c2c1Br.CCc1[nH]c2nc(Sc3ccc4c(N5CCCCC5)ccnc4c3)nc(N3CC(O)C3)c2c1Br.CCc1[nH]c2nc(Sc3ccc4ncn(CC)c4n3)nc(N3CC(O)C3)c2c1Br.CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC(NC(=O)OCc4ccccc4)C3)c2c1Br.CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC(O)C3)c2c1Br.CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CCOCC3)c2c1Br.CCc1[nH]c2nc(Sc3nc(C(=O)O)c(C)s3)nc(N3CC(O)C3)c2c1Br.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-[4-[3-(aminomethyl)azetidin-1-yl]-5-bromo-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]pyrido[2,3-b]pyrazin-7-amine;benzyl N-[1-(5-bromo-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]carbamate;5-bromo-4-ethoxy-N-(6-ethoxy-3-pyridinyl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-amine;6-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione;N-(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-3-propan-2-yltriazolo[4,5-b]pyridin-6-amine;1-[5-bromo-6-ethyl-2-(3-ethylimidazo[4,5-b]pyridin-5-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-ol;2-[[5-bromo-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-5-methyl-1,3-thiazole-4-carboxylic acid;1-[5-bromo-6-ethyl-2-(4-piperidin-1-ylquinolin-7-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-ol;1-(5-bromo-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol;4-(5-bromo-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholine;bis(2,2,2-trifluoroacetic acid);1,1,1-trifluoropropan-2-one?

The InChIKey is ISTNAVXODQDRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrN8O2S.C25H27BrN6OS.C19H20BrN9.C19H20BrN7O3.C19H20BrN7OS.C19H18BrN7OS.C18H21BrN8O.C18H16BrN7OS.C17H20BrN5O2.C16H16BrN5O3S2.C3H3F3O.2C2HF3O2/c1-2-18-21(27)20-23(32-18)33-25(38-17-10-19-22(30-11-17)29-9-8-28-19)34-24(20)35-12-16(13-35)31-26(36)37-14-15-6-4-3-5-7-15;1-2-18-22(26)21-23(28-18)29-25(30-24(21)32-13-15(33)14-32)34-16-6-7-17-19(12-16)27-9-8-20(17)31-10-4-3-5-11-31;1-2-12-15(20)14-17(26-12)27-19(28-18(14)29-8-10(6-21)9-29)25-11-5-13-16(24-7-11)23-4-3-22-13;1-5-11-13(20)12-14(23-11)24-18(25-16(12)30-6-2)22-9-7-10-15(21-8-9)26(3)19(29)27(4)17(10)28;1-3-11-15(20)14-16(22-11)24-19(25-18(14)27-7-10(28)8-27)29-13-6-5-12-17(23-13)26(4-2)9-21-12;1-2-12-15(20)14-17(24-12)25-19(26-18(14)27-5-7-28-8-6-27)29-11-9-13-16(23-10-11)22-4-3-21-13;1-5-11-14(19)13-15(22-11)23-18(24-17(13)28-6-2)21-10-7-12-16(20-8-10)27(9(3)4)26-25-12;1-2-11-14(19)13-16(23-11)24-18(25-17(13)26-7-9(27)8-26)28-10-5-12-15(22-6-10)21-4-3-20-12;1-4-11-14(18)13-15(21-11)22-17(23-16(13)25-6-3)20-10-7-8-12(19-9-10)24-5-2;1-3-8-10(17)9-12(18-8)20-15(21-13(9)22-4-7(23)5-22)27-16-19-11(14(24)25)6(2)26-16;1-2(7)3(4,5)6;2*3-2(4,5)1(6)7/h3-11,16H,2,12-14H2,1H3,(H,31,36)(H,32,33,34);6-9,12,15,33H,2-5,10-11,13-14H2,1H3,(H,28,29,30);3-5,7,10H,2,6,8-9,21H2,1H3,(H2,25,26,27,28);7-8H,5-6H2,1-4H3,(H2,22,23,24,25);5-6,9-10,28H,3-4,7-8H2,1-2H3,(H,22,24,25);3-4,9-10H,2,5-8H2,1H3,(H,24,25,26);7-9H,5-6H2,1-4H3,(H2,21,22,23,24);3-6,9,27H,2,7-8H2,1H3,(H,23,24,25);7-9H,4-6H2,1-3H3,(H2,20,21,22,23);7,23H,3-5H2,1-2H3,(H,24,25)(H,18,20,21);1H3;2*(H,6,7).

What are the key properties of N-[4-[3-(aminomethyl)azetidin-1-yl]-5-bromo-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]pyrido[2,3-b]pyrazin-7-amine;benzyl N-[1-(5-bromo-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]carbamate;5-bromo-4-ethoxy-N-(6-ethoxy-3-pyridinyl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-amine;6-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione;N-(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-3-propan-2-yltriazolo[4,5-b]pyridin-6-amine;1-[5-bromo-6-ethyl-2-(3-ethylimidazo[4,5-b]pyridin-5-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-ol;2-[[5-bromo-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-5-methyl-1,3-thiazole-4-carboxylic acid;1-[5-bromo-6-ethyl-2-(4-piperidin-1-ylquinolin-7-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-ol;1-(5-bromo-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol;4-(5-bromo-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholine;bis(2,2,2-trifluoroacetic acid);1,1,1-trifluoropropan-2-one?

N-[4-[3-(aminomethyl)azetidin-1-yl]-5-bromo-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]pyrido[2,3-b]pyrazin-7-amine;benzyl N-[1-(5-bromo-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]carbamate;5-bromo-4-ethoxy-N-(6-ethoxy-3-pyridinyl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-amine;6-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione;N-(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-3-propan-2-yltriazolo[4,5-b]pyridin-6-amine;1-[5-bromo-6-ethyl-2-(3-ethylimidazo[4,5-b]pyridin-5-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-ol;2-[[5-bromo-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-5-methyl-1,3-thiazole-4-carboxylic acid;1-[5-bromo-6-ethyl-2-(4-piperidin-1-ylquinolin-7-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-ol;1-(5-bromo-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol;4-(5-bromo-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholine;bis(2,2,2-trifluoroacetic acid);1,1,1-trifluoropropan-2-one has a molecular weight of 5126.84 g/mol, XLogP of 38.96, 53 rotatable bonds, 23 hydrogen bond donors, and 82 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-(aminomethyl)azetidin-1-yl]-5-bromo-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]pyrido[2,3-b]pyrazin-7-amine;benzyl N-[1-(5-bromo-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]carbamate;5-bromo-4-ethoxy-N-(6-ethoxy-3-pyridinyl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-amine;6-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione;N-(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-3-propan-2-yltriazolo[4,5-b]pyridin-6-amine;1-[5-bromo-6-ethyl-2-(3-ethylimidazo[4,5-b]pyridin-5-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-ol;2-[[5-bromo-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-5-methyl-1,3-thiazole-4-carboxylic acid;1-[5-bromo-6-ethyl-2-(4-piperidin-1-ylquinolin-7-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-ol;1-(5-bromo-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol;4-(5-bromo-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholine;bis(2,2,2-trifluoroacetic acid);1,1,1-trifluoropropan-2-one is sourced from PubChem (CID 158865646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).