N-[6-[[4-(3-aminoazetidin-1-yl)-5-bromo-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide;7-[[4-(azetidin-3-yloxy)-5-bromo-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine;N-(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-3-(cyclopropylmethyl)triazolo[4,5-b]pyridin-6-amine;N-(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-8-methylquinolin-5-amine;1-[5-bromo-6-ethyl-2-[(3-propan-2-yltriazolo[4,5-b]pyridin-6-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-ol;1-[5-bromo-6-ethyl-2-(3-propan-2-yltriazolo[4,5-b]pyridin-6-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-amine;N-[[1-[5-bromo-6-ethyl-2-(pyrido[2,3-b]pyrazin-7-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-yl]methyl]methanesulfonamide;1-(5-bromo-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-amine;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]methanesulfonamide;ethyl 7-[[5-bromo-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methyl-3-oxopyrido[2,3-b]pyrazine-2-carboxylate;pentakis(2,2,2-trifluoroacetic acid)

C203H206Br10F15N79O23S8 — CID 159769629

About N-[6-[[4-(3-aminoazetidin-1-yl)-5-bromo-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide;7-[[4-(azetidin-3-yloxy)-5-bromo-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine;N-(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-3-(cyclopropylmethyl)triazolo[4,5-b]pyridin-6-amine;N-(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-8-methylquinolin-5-amine;1-[5-bromo-6-ethyl-2-[(3-propan-2-yltriazolo[4,5-b]pyridin-6-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-ol;1-[5-bromo-6-ethyl-2-(3-propan-2-yltriazolo[4,5-b]pyridin-6-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-amine;N-[[1-[5-bromo-6-ethyl-2-(pyrido[2,3-b]pyrazin-7-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-yl]methyl]methanesulfonamide;1-(5-bromo-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-amine;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]methanesulfonamide;ethyl 7-[[5-bromo-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methyl-3-oxopyrido[2,3-b]pyrazine-2-carboxylate;pentakis(2,2,2-trifluoroacetic acid)

N-[6-[[4-(3-aminoazetidin-1-yl)-5-bromo-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide;7-[[4-(azetidin-3-yloxy)-5-bromo-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine;N-(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-3-(cyclopropylmethyl)triazolo[4,5-b]pyridin-6-amine;N-(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-8-methylquinolin-5-amine;1-[5-bromo-6-ethyl-2-[(3-propan-2-yltriazolo[4,5-b]pyridin-6-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-ol;1-[5-bromo-6-ethyl-2-(3-propan-2-yltriazolo[4,5-b]pyridin-6-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-amine;N-[[1-[5-bromo-6-ethyl-2-(pyrido[2,3-b]pyrazin-7-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-yl]methyl]methanesulfonamide;1-(5-bromo-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-amine;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]methanesulfonamide;ethyl 7-[[5-bromo-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methyl-3-oxopyrido[2,3-b]pyrazine-2-carboxylate;pentakis(2,2,2-trifluoroacetic acid) (PubChem CID 159769629) has the molecular formula C203H206Br10F15N79O23S8 and a molecular weight of 5460.96 g/mol. Its IUPAC name is N-[6-[[4-(3-aminoazetidin-1-yl)-5-bromo-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide;7-[[4-(azetidin-3-yloxy)-5-bromo-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine;N-(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-3-(cyclopropylmethyl)triazolo[4,5-b]pyridin-6-amine;N-(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-8-methylquinolin-5-amine;1-[5-bromo-6-ethyl-2-[(3-propan-2-yltriazolo[4,5-b]pyridin-6-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-ol;1-[5-bromo-6-ethyl-2-(3-propan-2-yltriazolo[4,5-b]pyridin-6-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-amine;N-[[1-[5-bromo-6-ethyl-2-(pyrido[2,3-b]pyrazin-7-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-yl]methyl]methanesulfonamide;1-(5-bromo-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-amine;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]methanesulfonamide;ethyl 7-[[5-bromo-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methyl-3-oxopyrido[2,3-b]pyrazine-2-carboxylate;pentakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[6-[[4-(3-aminoazetidin-1-yl)-5-bromo-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide;7-[[4-(azetidin-3-yloxy)-5-bromo-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine;N-(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-3-(cyclopropylmethyl)triazolo[4,5-b]pyridin-6-amine;N-(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-8-methylquinolin-5-amine;1-[5-bromo-6-ethyl-2-[(3-propan-2-yltriazolo[4,5-b]pyridin-6-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-ol;1-[5-bromo-6-ethyl-2-(3-propan-2-yltriazolo[4,5-b]pyridin-6-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-amine;N-[[1-[5-bromo-6-ethyl-2-(pyrido[2,3-b]pyrazin-7-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-yl]methyl]methanesulfonamide;1-(5-bromo-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-amine;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]methanesulfonamide;ethyl 7-[[5-bromo-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methyl-3-oxopyrido[2,3-b]pyrazine-2-carboxylate;pentakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 159769629
• Molecular Formula: C203H206Br10F15N79O23S8
• Molecular Weight: 5460.96 g/mol
• Exact Mass: 5447.67
• IUPAC Name: N-[6-[[4-(3-aminoazetidin-1-yl)-5-bromo-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide;7-[[4-(azetidin-3-yloxy)-5-bromo-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine;N-(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-3-(cyclopropylmethyl)triazolo[4,5-b]pyridin-6-amine;N-(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-8-methylquinolin-5-amine;1-[5-bromo-6-ethyl-2-[(3-propan-2-yltriazolo[4,5-b]pyridin-6-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-ol;1-[5-bromo-6-ethyl-2-(3-propan-2-yltriazolo[4,5-b]pyridin-6-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-amine;N-[[1-[5-bromo-6-ethyl-2-(pyrido[2,3-b]pyrazin-7-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-yl]methyl]methanesulfonamide;1-(5-bromo-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-amine;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]methanesulfonamide;ethyl 7-[[5-bromo-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methyl-3-oxopyrido[2,3-b]pyrazine-2-carboxylate;pentakis(2,2,2-trifluoroacetic acid)
• SMILES: CCOC(=O)c1nc2cc(Nc3nc(N4CC(O)C4)c4c(Br)c(CC)[nH]c4n3)cnc2n(C)c1=O.CCOc1nc(Nc2ccc(C)c3ncccc23)nc2[nH]c(CC)c(Br)c12.CCOc1nc(Nc2cnc3c(c2)nnn3CC2CC2)nc2[nH]c(CC)c(Br)c12.CCc1[nH]c2nc(Nc3cnc4c(c3)nnn4C(C)C)nc(N3CC(O)C3)c2c1Br.CCc1[nH]c2nc(Nc3cnc4nccnc4c3)nc(N3CC(CNS(C)(=O)=O)C3)c2c1Br.CCc1[nH]c2nc(Sc3cnc4c(c3)nnn4C(C)C)nc(N3CC(N)C3)c2c1Br.CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC(N)C3)c2c1Br.CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC(NS(C)(=O)=O)C3)c2c1Br.CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(OC3CNC3)c2c1Br.CCc1[nH]c2nc(Sc3cnc4sc(NC(C)=O)nc4c3)nc(N3CC(N)C3)c2c1Br.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H23BrN8O4.C20H22BrN9O2S.C20H20BrN5O.C19H22BrN9O.C19H22BrN9S.C19H19BrN8O2S2.C19H19BrN8OS2.C19H21BrN8O.C18H17BrN8S.C18H16BrN7OS.5C2HF3O2/c1-4-12-15(23)14-17(27-12)28-22(29-19(14)31-8-11(32)9-31)25-10-6-13-18(24-7-10)30(3)20(33)16(26-13)21(34)35-5-2;1-3-13-16(21)15-18(27-13)28-20(26-12-6-14-17(24-8-12)23-5-4-22-14)29-19(15)30-9-11(10-30)7-25-33(2,31)32;1-4-13-16(21)15-18(23-13)25-20(26-19(15)27-5-2)24-14-9-8-11(3)17-12(14)7-6-10-22-17;1-4-12-15(20)14-16(23-12)24-19(25-18(14)28-7-11(30)8-28)22-10-5-13-17(21-6-10)29(9(2)3)27-26-13;1-4-12-15(20)14-16(23-12)24-19(25-18(14)28-7-10(21)8-28)30-11-5-13-17(22-6-11)29(9(2)3)27-26-13;1-3-12-15(20)14-17(24-12)25-19(26-18(14)28-8-10(9-28)27-32(2,29)30)31-11-6-13-16(23-7-11)22-5-4-21-13;1-3-11-14(20)13-15(24-11)26-19(27-16(13)28-6-9(21)7-28)30-10-4-12-17(22-5-10)31-18(25-12)23-8(2)29;1-3-12-15(20)14-16(23-12)24-19(25-18(14)29-4-2)22-11-7-13-17(21-8-11)28(27-26-13)9-10-5-6-10;1-2-11-14(19)13-16(24-11)25-18(26-17(13)27-7-9(20)8-27)28-10-5-12-15(23-6-10)22-4-3-21-12;1-2-11-14(19)13-16(24-11)25-18(26-17(13)27-9-6-20-7-9)28-10-5-12-15(23-8-10)22-4-3-21-12;5*3-2(4,5)1(6)7/h6-7,11,32H,4-5,8-9H2,1-3H3,(H2,25,27,28,29);4-6,8,11,25H,3,7,9-10H2,1-2H3,(H2,26,27,28,29);6-10H,4-5H2,1-3H3,(H2,23,24,25,26);5-6,9,11,30H,4,7-8H2,1-3H3,(H2,22,23,24,25);5-6,9-10H,4,7-8,21H2,1-3H3,(H,23,24,25);4-7,10,27H,3,8-9H2,1-2H3,(H,24,25,26);4-5,9H,3,6-7,21H2,1-2H3,(H,23,25,29)(H,24,26,27);7-8,10H,3-6,9H2,1-2H3,(H2,22,23,24,25);3-6,9H,2,7-8,20H2,1H3,(H,24,25,26);3-5,8-9,20H,2,6-7H2,1H3,(H,24,25,26);5*(H,6,7)
• InChIKey: TYAOHHCMWRWGOG-UHFFFAOYSA-N
• XLogP: 35.13
• TPSA: 1362.94 Ų
• H-Bond Donors: 29
• H-Bond Acceptors: 90
• Rotatable Bonds: 55
• Heavy Atoms: 338
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	5460.96
LogP ≤ 5	35.13
H-Bond Donors ≤ 5	29
H-Bond Acceptors ≤ 10	90

Frequently Asked Questions

What is the IUPAC name of N-[6-[[4-(3-aminoazetidin-1-yl)-5-bromo-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide;7-[[4-(azetidin-3-yloxy)-5-bromo-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine;N-(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-3-(cyclopropylmethyl)triazolo[4,5-b]pyridin-6-amine;N-(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-8-methylquinolin-5-amine;1-[5-bromo-6-ethyl-2-[(3-propan-2-yltriazolo[4,5-b]pyridin-6-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-ol;1-[5-bromo-6-ethyl-2-(3-propan-2-yltriazolo[4,5-b]pyridin-6-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-amine;N-[[1-[5-bromo-6-ethyl-2-(pyrido[2,3-b]pyrazin-7-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-yl]methyl]methanesulfonamide;1-(5-bromo-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-amine;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]methanesulfonamide;ethyl 7-[[5-bromo-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methyl-3-oxopyrido[2,3-b]pyrazine-2-carboxylate;pentakis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-[6-[[4-(3-aminoazetidin-1-yl)-5-bromo-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide;7-[[4-(azetidin-3-yloxy)-5-bromo-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine;N-(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-3-(cyclopropylmethyl)triazolo[4,5-b]pyridin-6-amine;N-(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-8-methylquinolin-5-amine;1-[5-bromo-6-ethyl-2-[(3-propan-2-yltriazolo[4,5-b]pyridin-6-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-ol;1-[5-bromo-6-ethyl-2-(3-propan-2-yltriazolo[4,5-b]pyridin-6-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-amine;N-[[1-[5-bromo-6-ethyl-2-(pyrido[2,3-b]pyrazin-7-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-yl]methyl]methanesulfonamide;1-(5-bromo-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-amine;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]methanesulfonamide;ethyl 7-[[5-bromo-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methyl-3-oxopyrido[2,3-b]pyrazine-2-carboxylate;pentakis(2,2,2-trifluoroacetic acid) (CID 159769629) is N-[6-[[4-(3-aminoazetidin-1-yl)-5-bromo-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide;7-[[4-(azetidin-3-yloxy)-5-bromo-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine;N-(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-3-(cyclopropylmethyl)triazolo[4,5-b]pyridin-6-amine;N-(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-8-methylquinolin-5-amine;1-[5-bromo-6-ethyl-2-[(3-propan-2-yltriazolo[4,5-b]pyridin-6-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-ol;1-[5-bromo-6-ethyl-2-(3-propan-2-yltriazolo[4,5-b]pyridin-6-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-amine;N-[[1-[5-bromo-6-ethyl-2-(pyrido[2,3-b]pyrazin-7-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-yl]methyl]methanesulfonamide;1-(5-bromo-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-amine;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]methanesulfonamide;ethyl 7-[[5-bromo-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methyl-3-oxopyrido[2,3-b]pyrazine-2-carboxylate;pentakis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-[6-[[4-(3-aminoazetidin-1-yl)-5-bromo-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide;7-[[4-(azetidin-3-yloxy)-5-bromo-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine;N-(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-3-(cyclopropylmethyl)triazolo[4,5-b]pyridin-6-amine;N-(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-8-methylquinolin-5-amine;1-[5-bromo-6-ethyl-2-[(3-propan-2-yltriazolo[4,5-b]pyridin-6-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-ol;1-[5-bromo-6-ethyl-2-(3-propan-2-yltriazolo[4,5-b]pyridin-6-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-amine;N-[[1-[5-bromo-6-ethyl-2-(pyrido[2,3-b]pyrazin-7-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-yl]methyl]methanesulfonamide;1-(5-bromo-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-amine;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]methanesulfonamide;ethyl 7-[[5-bromo-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methyl-3-oxopyrido[2,3-b]pyrazine-2-carboxylate;pentakis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-[6-[[4-(3-aminoazetidin-1-yl)-5-bromo-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide;7-[[4-(azetidin-3-yloxy)-5-bromo-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine;N-(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-3-(cyclopropylmethyl)triazolo[4,5-b]pyridin-6-amine;N-(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-8-methylquinolin-5-amine;1-[5-bromo-6-ethyl-2-[(3-propan-2-yltriazolo[4,5-b]pyridin-6-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-ol;1-[5-bromo-6-ethyl-2-(3-propan-2-yltriazolo[4,5-b]pyridin-6-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-amine;N-[[1-[5-bromo-6-ethyl-2-(pyrido[2,3-b]pyrazin-7-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-yl]methyl]methanesulfonamide;1-(5-bromo-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-amine;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]methanesulfonamide;ethyl 7-[[5-bromo-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methyl-3-oxopyrido[2,3-b]pyrazine-2-carboxylate;pentakis(2,2,2-trifluoroacetic acid) is CCOC(=O)c1nc2cc(Nc3nc(N4CC(O)C4)c4c(Br)c(CC)[nH]c4n3)cnc2n(C)c1=O.CCOc1nc(Nc2ccc(C)c3ncccc23)nc2[nH]c(CC)c(Br)c12.CCOc1nc(Nc2cnc3c(c2)nnn3CC2CC2)nc2[nH]c(CC)c(Br)c12.CCc1[nH]c2nc(Nc3cnc4c(c3)nnn4C(C)C)nc(N3CC(O)C3)c2c1Br.CCc1[nH]c2nc(Nc3cnc4nccnc4c3)nc(N3CC(CNS(C)(=O)=O)C3)c2c1Br.CCc1[nH]c2nc(Sc3cnc4c(c3)nnn4C(C)C)nc(N3CC(N)C3)c2c1Br.CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC(N)C3)c2c1Br.CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC(NS(C)(=O)=O)C3)c2c1Br.CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(OC3CNC3)c2c1Br.CCc1[nH]c2nc(Sc3cnc4sc(NC(C)=O)nc4c3)nc(N3CC(N)C3)c2c1Br.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-[6-[[4-(3-aminoazetidin-1-yl)-5-bromo-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide;7-[[4-(azetidin-3-yloxy)-5-bromo-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine;N-(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-3-(cyclopropylmethyl)triazolo[4,5-b]pyridin-6-amine;N-(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-8-methylquinolin-5-amine;1-[5-bromo-6-ethyl-2-[(3-propan-2-yltriazolo[4,5-b]pyridin-6-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-ol;1-[5-bromo-6-ethyl-2-(3-propan-2-yltriazolo[4,5-b]pyridin-6-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-amine;N-[[1-[5-bromo-6-ethyl-2-(pyrido[2,3-b]pyrazin-7-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-yl]methyl]methanesulfonamide;1-(5-bromo-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-amine;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]methanesulfonamide;ethyl 7-[[5-bromo-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methyl-3-oxopyrido[2,3-b]pyrazine-2-carboxylate;pentakis(2,2,2-trifluoroacetic acid)?

The InChIKey is TYAOHHCMWRWGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN8O4.C20H22BrN9O2S.C20H20BrN5O.C19H22BrN9O.C19H22BrN9S.C19H19BrN8O2S2.C19H19BrN8OS2.C19H21BrN8O.C18H17BrN8S.C18H16BrN7OS.5C2HF3O2/c1-4-12-15(23)14-17(27-12)28-22(29-19(14)31-8-11(32)9-31)25-10-6-13-18(24-7-10)30(3)20(33)16(26-13)21(34)35-5-2;1-3-13-16(21)15-18(27-13)28-20(26-12-6-14-17(24-8-12)23-5-4-22-14)29-19(15)30-9-11(10-30)7-25-33(2,31)32;1-4-13-16(21)15-18(23-13)25-20(26-19(15)27-5-2)24-14-9-8-11(3)17-12(14)7-6-10-22-17;1-4-12-15(20)14-16(23-12)24-19(25-18(14)28-7-11(30)8-28)22-10-5-13-17(21-6-10)29(9(2)3)27-26-13;1-4-12-15(20)14-16(23-12)24-19(25-18(14)28-7-10(21)8-28)30-11-5-13-17(22-6-11)29(9(2)3)27-26-13;1-3-12-15(20)14-17(24-12)25-19(26-18(14)28-8-10(9-28)27-32(2,29)30)31-11-6-13-16(23-7-11)22-5-4-21-13;1-3-11-14(20)13-15(24-11)26-19(27-16(13)28-6-9(21)7-28)30-10-4-12-17(22-5-10)31-18(25-12)23-8(2)29;1-3-12-15(20)14-16(23-12)24-19(25-18(14)29-4-2)22-11-7-13-17(21-8-11)28(27-26-13)9-10-5-6-10;1-2-11-14(19)13-16(24-11)25-18(26-17(13)27-7-9(20)8-27)28-10-5-12-15(23-6-10)22-4-3-21-12;1-2-11-14(19)13-16(24-11)25-18(26-17(13)27-9-6-20-7-9)28-10-5-12-15(23-8-10)22-4-3-21-12;5*3-2(4,5)1(6)7/h6-7,11,32H,4-5,8-9H2,1-3H3,(H2,25,27,28,29);4-6,8,11,25H,3,7,9-10H2,1-2H3,(H2,26,27,28,29);6-10H,4-5H2,1-3H3,(H2,23,24,25,26);5-6,9,11,30H,4,7-8H2,1-3H3,(H2,22,23,24,25);5-6,9-10H,4,7-8,21H2,1-3H3,(H,23,24,25);4-7,10,27H,3,8-9H2,1-2H3,(H,24,25,26);4-5,9H,3,6-7,21H2,1-2H3,(H,23,25,29)(H,24,26,27);7-8,10H,3-6,9H2,1-2H3,(H2,22,23,24,25);3-6,9H,2,7-8,20H2,1H3,(H,24,25,26);3-5,8-9,20H,2,6-7H2,1H3,(H,24,25,26);5*(H,6,7).

What are the key properties of N-[6-[[4-(3-aminoazetidin-1-yl)-5-bromo-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide;7-[[4-(azetidin-3-yloxy)-5-bromo-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine;N-(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-3-(cyclopropylmethyl)triazolo[4,5-b]pyridin-6-amine;N-(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-8-methylquinolin-5-amine;1-[5-bromo-6-ethyl-2-[(3-propan-2-yltriazolo[4,5-b]pyridin-6-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-ol;1-[5-bromo-6-ethyl-2-(3-propan-2-yltriazolo[4,5-b]pyridin-6-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-amine;N-[[1-[5-bromo-6-ethyl-2-(pyrido[2,3-b]pyrazin-7-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-yl]methyl]methanesulfonamide;1-(5-bromo-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-amine;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]methanesulfonamide;ethyl 7-[[5-bromo-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methyl-3-oxopyrido[2,3-b]pyrazine-2-carboxylate;pentakis(2,2,2-trifluoroacetic acid)?

N-[6-[[4-(3-aminoazetidin-1-yl)-5-bromo-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide;7-[[4-(azetidin-3-yloxy)-5-bromo-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine;N-(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-3-(cyclopropylmethyl)triazolo[4,5-b]pyridin-6-amine;N-(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-8-methylquinolin-5-amine;1-[5-bromo-6-ethyl-2-[(3-propan-2-yltriazolo[4,5-b]pyridin-6-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-ol;1-[5-bromo-6-ethyl-2-(3-propan-2-yltriazolo[4,5-b]pyridin-6-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-amine;N-[[1-[5-bromo-6-ethyl-2-(pyrido[2,3-b]pyrazin-7-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-yl]methyl]methanesulfonamide;1-(5-bromo-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-amine;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]methanesulfonamide;ethyl 7-[[5-bromo-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methyl-3-oxopyrido[2,3-b]pyrazine-2-carboxylate;pentakis(2,2,2-trifluoroacetic acid) has a molecular weight of 5460.96 g/mol, XLogP of 35.13, 55 rotatable bonds, 29 hydrogen bond donors, and 90 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[4-(3-aminoazetidin-1-yl)-5-bromo-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]acetamide;7-[[4-(azetidin-3-yloxy)-5-bromo-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine;N-(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-3-(cyclopropylmethyl)triazolo[4,5-b]pyridin-6-amine;N-(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-8-methylquinolin-5-amine;1-[5-bromo-6-ethyl-2-[(3-propan-2-yltriazolo[4,5-b]pyridin-6-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-ol;1-[5-bromo-6-ethyl-2-(3-propan-2-yltriazolo[4,5-b]pyridin-6-yl)sulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-amine;N-[[1-[5-bromo-6-ethyl-2-(pyrido[2,3-b]pyrazin-7-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-yl]methyl]methanesulfonamide;1-(5-bromo-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-amine;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]methanesulfonamide;ethyl 7-[[5-bromo-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methyl-3-oxopyrido[2,3-b]pyrazine-2-carboxylate;pentakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 159769629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).