7-[[4-[butyl(methyl)amino]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[3,2-d]pyrimidine-2,4-diamine;1-[5-chloro-2-(2,4-diaminopyrido[3,2-d]pyrimidin-7-yl)sulfanyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidine-3-carboxylic acid;1-[5-chloro-2-(2,4-diaminopyrido[3,2-d]pyrimidin-7-yl)sulfanyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-ol;5-chloro-4-ethoxy-6-ethyl-2-(pyridin-3-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidine;5-chloro-6-ethyl-2,4-bis[(5-fluoro-3-pyridinyl)oxy]-7H-pyrrolo[2,3-d]pyrimidine;5-chloro-6-ethyl-N,N-dimethyl-2-pyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidin-4-amine;5-chloro-6-ethyl-2,4-di(pyrimidin-5-yloxy)-7H-pyrrolo[2,3-d]pyrimidine;5-chloro-6-ethyl-4-(4-pyrazin-2-ylpiperazin-1-yl)-2-pyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidine;[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]methanamine;hexakis(2,2,2-trifluoroacetic acid);tris(1,1,1-trifluoropropan-2-one)

C183H172Cl9F29N64O25S4 — CID 158018168

About 7-[[4-[butyl(methyl)amino]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[3,2-d]pyrimidine-2,4-diamine;1-[5-chloro-2-(2,4-diaminopyrido[3,2-d]pyrimidin-7-yl)sulfanyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidine-3-carboxylic acid;1-[5-chloro-2-(2,4-diaminopyrido[3,2-d]pyrimidin-7-yl)sulfanyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-ol;5-chloro-4-ethoxy-6-ethyl-2-(pyridin-3-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidine;5-chloro-6-ethyl-2,4-bis[(5-fluoro-3-pyridinyl)oxy]-7H-pyrrolo[2,3-d]pyrimidine;5-chloro-6-ethyl-N,N-dimethyl-2-pyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidin-4-amine;5-chloro-6-ethyl-2,4-di(pyrimidin-5-yloxy)-7H-pyrrolo[2,3-d]pyrimidine;5-chloro-6-ethyl-4-(4-pyrazin-2-ylpiperazin-1-yl)-2-pyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidine;[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]methanamine;hexakis(2,2,2-trifluoroacetic acid);tris(1,1,1-trifluoropropan-2-one)

7-[[4-[butyl(methyl)amino]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[3,2-d]pyrimidine-2,4-diamine;1-[5-chloro-2-(2,4-diaminopyrido[3,2-d]pyrimidin-7-yl)sulfanyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidine-3-carboxylic acid;1-[5-chloro-2-(2,4-diaminopyrido[3,2-d]pyrimidin-7-yl)sulfanyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-ol;5-chloro-4-ethoxy-6-ethyl-2-(pyridin-3-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidine;5-chloro-6-ethyl-2,4-bis[(5-fluoro-3-pyridinyl)oxy]-7H-pyrrolo[2,3-d]pyrimidine;5-chloro-6-ethyl-N,N-dimethyl-2-pyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidin-4-amine;5-chloro-6-ethyl-2,4-di(pyrimidin-5-yloxy)-7H-pyrrolo[2,3-d]pyrimidine;5-chloro-6-ethyl-4-(4-pyrazin-2-ylpiperazin-1-yl)-2-pyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidine;[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]methanamine;hexakis(2,2,2-trifluoroacetic acid);tris(1,1,1-trifluoropropan-2-one) (PubChem CID 158018168) has the molecular formula C183H172Cl9F29N64O25S4 and a molecular weight of 4666.10 g/mol. Its IUPAC name is 7-[[4-[butyl(methyl)amino]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[3,2-d]pyrimidine-2,4-diamine;1-[5-chloro-2-(2,4-diaminopyrido[3,2-d]pyrimidin-7-yl)sulfanyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidine-3-carboxylic acid;1-[5-chloro-2-(2,4-diaminopyrido[3,2-d]pyrimidin-7-yl)sulfanyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-ol;5-chloro-4-ethoxy-6-ethyl-2-(pyridin-3-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidine;5-chloro-6-ethyl-2,4-bis[(5-fluoro-3-pyridinyl)oxy]-7H-pyrrolo[2,3-d]pyrimidine;5-chloro-6-ethyl-N,N-dimethyl-2-pyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidin-4-amine;5-chloro-6-ethyl-2,4-di(pyrimidin-5-yloxy)-7H-pyrrolo[2,3-d]pyrimidine;5-chloro-6-ethyl-4-(4-pyrazin-2-ylpiperazin-1-yl)-2-pyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidine;[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]methanamine;hexakis(2,2,2-trifluoroacetic acid);tris(1,1,1-trifluoropropan-2-one).

Molecular Properties

• Compound Name: 7-[[4-[butyl(methyl)amino]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[3,2-d]pyrimidine-2,4-diamine;1-[5-chloro-2-(2,4-diaminopyrido[3,2-d]pyrimidin-7-yl)sulfanyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidine-3-carboxylic acid;1-[5-chloro-2-(2,4-diaminopyrido[3,2-d]pyrimidin-7-yl)sulfanyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-ol;5-chloro-4-ethoxy-6-ethyl-2-(pyridin-3-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidine;5-chloro-6-ethyl-2,4-bis[(5-fluoro-3-pyridinyl)oxy]-7H-pyrrolo[2,3-d]pyrimidine;5-chloro-6-ethyl-N,N-dimethyl-2-pyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidin-4-amine;5-chloro-6-ethyl-2,4-di(pyrimidin-5-yloxy)-7H-pyrrolo[2,3-d]pyrimidine;5-chloro-6-ethyl-4-(4-pyrazin-2-ylpiperazin-1-yl)-2-pyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidine;[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]methanamine;hexakis(2,2,2-trifluoroacetic acid);tris(1,1,1-trifluoropropan-2-one)
• PubChem CID: 158018168
• Molecular Formula: C183H172Cl9F29N64O25S4
• Molecular Weight: 4666.10 g/mol
• Exact Mass: 4658.98
• IUPAC Name: 7-[[4-[butyl(methyl)amino]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[3,2-d]pyrimidine-2,4-diamine;1-[5-chloro-2-(2,4-diaminopyrido[3,2-d]pyrimidin-7-yl)sulfanyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidine-3-carboxylic acid;1-[5-chloro-2-(2,4-diaminopyrido[3,2-d]pyrimidin-7-yl)sulfanyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-ol;5-chloro-4-ethoxy-6-ethyl-2-(pyridin-3-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidine;5-chloro-6-ethyl-2,4-bis[(5-fluoro-3-pyridinyl)oxy]-7H-pyrrolo[2,3-d]pyrimidine;5-chloro-6-ethyl-N,N-dimethyl-2-pyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidin-4-amine;5-chloro-6-ethyl-2,4-di(pyrimidin-5-yloxy)-7H-pyrrolo[2,3-d]pyrimidine;5-chloro-6-ethyl-4-(4-pyrazin-2-ylpiperazin-1-yl)-2-pyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidine;[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]methanamine;hexakis(2,2,2-trifluoroacetic acid);tris(1,1,1-trifluoropropan-2-one)
• SMILES: CC(=O)C(F)(F)F.CC(=O)C(F)(F)F.CC(=O)C(F)(F)F.CCCCN(C)c1nc(Sc2cnc3c(N)nc(N)nc3c2)nc2[nH]c(CC)c(Cl)c12.CCOc1nc(Cc2cccnc2)nc2[nH]c(CC)c(Cl)c12.CCc1[nH]c2nc(Oc3cccnc3)nc(N(C)C)c2c1Cl.CCc1[nH]c2nc(Oc3cccnc3)nc(N3CCN(c4cnccn4)CC3)c2c1Cl.CCc1[nH]c2nc(Oc3cncc(F)c3)nc(Oc3cncc(F)c3)c2c1Cl.CCc1[nH]c2nc(Oc3cncnc3)nc(Oc3cncnc3)c2c1Cl.CCc1[nH]c2nc(Sc3cnc4c(N)nc(N)nc4c3)nc(N3CC(C(=O)O)C3)c2c1Cl.CCc1[nH]c2nc(Sc3cnc4c(N)nc(N)nc4c3)nc(N3CC(O)C3)c2c1Cl.CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC(CN)C3)c2c1Cl.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.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H21ClN8O.C20H24ClN9S.C19H18ClN9O2S.C19H19ClN8S.C18H12ClF2N5O2.C18H18ClN9OS.C16H12ClN7O2.C16H17ClN4O.C15H16ClN5O.3C3H3F3O.6C2HF3O2/c1-2-15-18(22)17-19(26-15)27-21(31-14-4-3-5-23-12-14)28-20(17)30-10-8-29(9-11-30)16-13-24-6-7-25-16;1-4-6-7-30(3)18-13-14(21)11(5-2)25-17(13)28-20(29-18)31-10-8-12-15(24-9-10)16(22)27-19(23)26-12;1-2-9-12(20)11-15(24-9)27-19(28-16(11)29-5-7(6-29)17(30)31)32-8-3-10-13(23-4-8)14(21)26-18(22)25-10;1-2-12-15(20)14-17(25-12)26-19(27-18(14)28-8-10(6-21)9-28)29-11-5-13-16(24-7-11)23-4-3-22-13;1-2-13-15(19)14-16(24-13)25-18(28-12-4-10(21)6-23-8-12)26-17(14)27-11-3-9(20)5-22-7-11;1-2-9-12(19)11-15(23-9)26-18(27-16(11)28-5-7(29)6-28)30-8-3-10-13(22-4-8)14(20)25-17(21)24-10;1-2-11-13(17)12-14(22-11)23-16(26-10-5-20-8-21-6-10)24-15(12)25-9-3-18-7-19-4-9;1-3-11-14(17)13-15(19-11)20-12(21-16(13)22-4-2)8-10-6-5-7-18-9-10;1-4-10-12(16)11-13(18-10)19-15(20-14(11)21(2)3)22-9-6-5-7-17-8-9;3*1-2(7)3(4,5)6;6*3-2(4,5)1(6)7/h3-7,12-13H,2,8-11H2,1H3,(H,26,27,28);8-9H,4-7H2,1-3H3,(H,25,28,29)(H4,22,23,26,27);3-4,7H,2,5-6H2,1H3,(H,30,31)(H,24,27,28)(H4,21,22,25,26);3-5,7,10H,2,6,8-9,21H2,1H3,(H,25,26,27);3-8H,2H2,1H3,(H,24,25,26);3-4,7,29H,2,5-6H2,1H3,(H,23,26,27)(H4,20,21,24,25);3-8H,2H2,1H3,(H,22,23,24);5-7,9H,3-4,8H2,1-2H3,(H,19,20,21);5-8H,4H2,1-3H3,(H,18,19,20);3*1H3;6*(H,6,7)
• InChIKey: NCLUHBDLRZEGRM-UHFFFAOYSA-N
• XLogP: 37.32
• TPSA: 1272.57 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 77
• Rotatable Bonds: 45
• Heavy Atoms: 314
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4666.10
LogP ≤ 5	37.32
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	77

Frequently Asked Questions

What is the IUPAC name of 7-[[4-[butyl(methyl)amino]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[3,2-d]pyrimidine-2,4-diamine;1-[5-chloro-2-(2,4-diaminopyrido[3,2-d]pyrimidin-7-yl)sulfanyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidine-3-carboxylic acid;1-[5-chloro-2-(2,4-diaminopyrido[3,2-d]pyrimidin-7-yl)sulfanyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-ol;5-chloro-4-ethoxy-6-ethyl-2-(pyridin-3-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidine;5-chloro-6-ethyl-2,4-bis[(5-fluoro-3-pyridinyl)oxy]-7H-pyrrolo[2,3-d]pyrimidine;5-chloro-6-ethyl-N,N-dimethyl-2-pyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidin-4-amine;5-chloro-6-ethyl-2,4-di(pyrimidin-5-yloxy)-7H-pyrrolo[2,3-d]pyrimidine;5-chloro-6-ethyl-4-(4-pyrazin-2-ylpiperazin-1-yl)-2-pyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidine;[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]methanamine;hexakis(2,2,2-trifluoroacetic acid);tris(1,1,1-trifluoropropan-2-one)?

The IUPAC name of 7-[[4-[butyl(methyl)amino]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[3,2-d]pyrimidine-2,4-diamine;1-[5-chloro-2-(2,4-diaminopyrido[3,2-d]pyrimidin-7-yl)sulfanyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidine-3-carboxylic acid;1-[5-chloro-2-(2,4-diaminopyrido[3,2-d]pyrimidin-7-yl)sulfanyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-ol;5-chloro-4-ethoxy-6-ethyl-2-(pyridin-3-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidine;5-chloro-6-ethyl-2,4-bis[(5-fluoro-3-pyridinyl)oxy]-7H-pyrrolo[2,3-d]pyrimidine;5-chloro-6-ethyl-N,N-dimethyl-2-pyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidin-4-amine;5-chloro-6-ethyl-2,4-di(pyrimidin-5-yloxy)-7H-pyrrolo[2,3-d]pyrimidine;5-chloro-6-ethyl-4-(4-pyrazin-2-ylpiperazin-1-yl)-2-pyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidine;[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]methanamine;hexakis(2,2,2-trifluoroacetic acid);tris(1,1,1-trifluoropropan-2-one) (CID 158018168) is 7-[[4-[butyl(methyl)amino]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[3,2-d]pyrimidine-2,4-diamine;1-[5-chloro-2-(2,4-diaminopyrido[3,2-d]pyrimidin-7-yl)sulfanyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidine-3-carboxylic acid;1-[5-chloro-2-(2,4-diaminopyrido[3,2-d]pyrimidin-7-yl)sulfanyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-ol;5-chloro-4-ethoxy-6-ethyl-2-(pyridin-3-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidine;5-chloro-6-ethyl-2,4-bis[(5-fluoro-3-pyridinyl)oxy]-7H-pyrrolo[2,3-d]pyrimidine;5-chloro-6-ethyl-N,N-dimethyl-2-pyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidin-4-amine;5-chloro-6-ethyl-2,4-di(pyrimidin-5-yloxy)-7H-pyrrolo[2,3-d]pyrimidine;5-chloro-6-ethyl-4-(4-pyrazin-2-ylpiperazin-1-yl)-2-pyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidine;[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]methanamine;hexakis(2,2,2-trifluoroacetic acid);tris(1,1,1-trifluoropropan-2-one).

What is the SMILES notation for 7-[[4-[butyl(methyl)amino]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[3,2-d]pyrimidine-2,4-diamine;1-[5-chloro-2-(2,4-diaminopyrido[3,2-d]pyrimidin-7-yl)sulfanyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidine-3-carboxylic acid;1-[5-chloro-2-(2,4-diaminopyrido[3,2-d]pyrimidin-7-yl)sulfanyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-ol;5-chloro-4-ethoxy-6-ethyl-2-(pyridin-3-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidine;5-chloro-6-ethyl-2,4-bis[(5-fluoro-3-pyridinyl)oxy]-7H-pyrrolo[2,3-d]pyrimidine;5-chloro-6-ethyl-N,N-dimethyl-2-pyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidin-4-amine;5-chloro-6-ethyl-2,4-di(pyrimidin-5-yloxy)-7H-pyrrolo[2,3-d]pyrimidine;5-chloro-6-ethyl-4-(4-pyrazin-2-ylpiperazin-1-yl)-2-pyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidine;[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]methanamine;hexakis(2,2,2-trifluoroacetic acid);tris(1,1,1-trifluoropropan-2-one)?

The canonical SMILES for 7-[[4-[butyl(methyl)amino]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[3,2-d]pyrimidine-2,4-diamine;1-[5-chloro-2-(2,4-diaminopyrido[3,2-d]pyrimidin-7-yl)sulfanyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidine-3-carboxylic acid;1-[5-chloro-2-(2,4-diaminopyrido[3,2-d]pyrimidin-7-yl)sulfanyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-ol;5-chloro-4-ethoxy-6-ethyl-2-(pyridin-3-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidine;5-chloro-6-ethyl-2,4-bis[(5-fluoro-3-pyridinyl)oxy]-7H-pyrrolo[2,3-d]pyrimidine;5-chloro-6-ethyl-N,N-dimethyl-2-pyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidin-4-amine;5-chloro-6-ethyl-2,4-di(pyrimidin-5-yloxy)-7H-pyrrolo[2,3-d]pyrimidine;5-chloro-6-ethyl-4-(4-pyrazin-2-ylpiperazin-1-yl)-2-pyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidine;[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]methanamine;hexakis(2,2,2-trifluoroacetic acid);tris(1,1,1-trifluoropropan-2-one) is CC(=O)C(F)(F)F.CC(=O)C(F)(F)F.CC(=O)C(F)(F)F.CCCCN(C)c1nc(Sc2cnc3c(N)nc(N)nc3c2)nc2[nH]c(CC)c(Cl)c12.CCOc1nc(Cc2cccnc2)nc2[nH]c(CC)c(Cl)c12.CCc1[nH]c2nc(Oc3cccnc3)nc(N(C)C)c2c1Cl.CCc1[nH]c2nc(Oc3cccnc3)nc(N3CCN(c4cnccn4)CC3)c2c1Cl.CCc1[nH]c2nc(Oc3cncc(F)c3)nc(Oc3cncc(F)c3)c2c1Cl.CCc1[nH]c2nc(Oc3cncnc3)nc(Oc3cncnc3)c2c1Cl.CCc1[nH]c2nc(Sc3cnc4c(N)nc(N)nc4c3)nc(N3CC(C(=O)O)C3)c2c1Cl.CCc1[nH]c2nc(Sc3cnc4c(N)nc(N)nc4c3)nc(N3CC(O)C3)c2c1Cl.CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC(CN)C3)c2c1Cl.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.O=C(O)C(F)(F)F.

What is the InChIKey of 7-[[4-[butyl(methyl)amino]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[3,2-d]pyrimidine-2,4-diamine;1-[5-chloro-2-(2,4-diaminopyrido[3,2-d]pyrimidin-7-yl)sulfanyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidine-3-carboxylic acid;1-[5-chloro-2-(2,4-diaminopyrido[3,2-d]pyrimidin-7-yl)sulfanyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-ol;5-chloro-4-ethoxy-6-ethyl-2-(pyridin-3-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidine;5-chloro-6-ethyl-2,4-bis[(5-fluoro-3-pyridinyl)oxy]-7H-pyrrolo[2,3-d]pyrimidine;5-chloro-6-ethyl-N,N-dimethyl-2-pyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidin-4-amine;5-chloro-6-ethyl-2,4-di(pyrimidin-5-yloxy)-7H-pyrrolo[2,3-d]pyrimidine;5-chloro-6-ethyl-4-(4-pyrazin-2-ylpiperazin-1-yl)-2-pyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidine;[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]methanamine;hexakis(2,2,2-trifluoroacetic acid);tris(1,1,1-trifluoropropan-2-one)?

The InChIKey is NCLUHBDLRZEGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN8O.C20H24ClN9S.C19H18ClN9O2S.C19H19ClN8S.C18H12ClF2N5O2.C18H18ClN9OS.C16H12ClN7O2.C16H17ClN4O.C15H16ClN5O.3C3H3F3O.6C2HF3O2/c1-2-15-18(22)17-19(26-15)27-21(31-14-4-3-5-23-12-14)28-20(17)30-10-8-29(9-11-30)16-13-24-6-7-25-16;1-4-6-7-30(3)18-13-14(21)11(5-2)25-17(13)28-20(29-18)31-10-8-12-15(24-9-10)16(22)27-19(23)26-12;1-2-9-12(20)11-15(24-9)27-19(28-16(11)29-5-7(6-29)17(30)31)32-8-3-10-13(23-4-8)14(21)26-18(22)25-10;1-2-12-15(20)14-17(25-12)26-19(27-18(14)28-8-10(6-21)9-28)29-11-5-13-16(24-7-11)23-4-3-22-13;1-2-13-15(19)14-16(24-13)25-18(28-12-4-10(21)6-23-8-12)26-17(14)27-11-3-9(20)5-22-7-11;1-2-9-12(19)11-15(23-9)26-18(27-16(11)28-5-7(29)6-28)30-8-3-10-13(22-4-8)14(20)25-17(21)24-10;1-2-11-13(17)12-14(22-11)23-16(26-10-5-20-8-21-6-10)24-15(12)25-9-3-18-7-19-4-9;1-3-11-14(17)13-15(19-11)20-12(21-16(13)22-4-2)8-10-6-5-7-18-9-10;1-4-10-12(16)11-13(18-10)19-15(20-14(11)21(2)3)22-9-6-5-7-17-8-9;3*1-2(7)3(4,5)6;6*3-2(4,5)1(6)7/h3-7,12-13H,2,8-11H2,1H3,(H,26,27,28);8-9H,4-7H2,1-3H3,(H,25,28,29)(H4,22,23,26,27);3-4,7H,2,5-6H2,1H3,(H,30,31)(H,24,27,28)(H4,21,22,25,26);3-5,7,10H,2,6,8-9,21H2,1H3,(H,25,26,27);3-8H,2H2,1H3,(H,24,25,26);3-4,7,29H,2,5-6H2,1H3,(H,23,26,27)(H4,20,21,24,25);3-8H,2H2,1H3,(H,22,23,24);5-7,9H,3-4,8H2,1-2H3,(H,19,20,21);5-8H,4H2,1-3H3,(H,18,19,20);3*1H3;6*(H,6,7).

What are the key properties of 7-[[4-[butyl(methyl)amino]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[3,2-d]pyrimidine-2,4-diamine;1-[5-chloro-2-(2,4-diaminopyrido[3,2-d]pyrimidin-7-yl)sulfanyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidine-3-carboxylic acid;1-[5-chloro-2-(2,4-diaminopyrido[3,2-d]pyrimidin-7-yl)sulfanyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-ol;5-chloro-4-ethoxy-6-ethyl-2-(pyridin-3-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidine;5-chloro-6-ethyl-2,4-bis[(5-fluoro-3-pyridinyl)oxy]-7H-pyrrolo[2,3-d]pyrimidine;5-chloro-6-ethyl-N,N-dimethyl-2-pyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidin-4-amine;5-chloro-6-ethyl-2,4-di(pyrimidin-5-yloxy)-7H-pyrrolo[2,3-d]pyrimidine;5-chloro-6-ethyl-4-(4-pyrazin-2-ylpiperazin-1-yl)-2-pyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidine;[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]methanamine;hexakis(2,2,2-trifluoroacetic acid);tris(1,1,1-trifluoropropan-2-one)?

7-[[4-[butyl(methyl)amino]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[3,2-d]pyrimidine-2,4-diamine;1-[5-chloro-2-(2,4-diaminopyrido[3,2-d]pyrimidin-7-yl)sulfanyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidine-3-carboxylic acid;1-[5-chloro-2-(2,4-diaminopyrido[3,2-d]pyrimidin-7-yl)sulfanyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-ol;5-chloro-4-ethoxy-6-ethyl-2-(pyridin-3-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidine;5-chloro-6-ethyl-2,4-bis[(5-fluoro-3-pyridinyl)oxy]-7H-pyrrolo[2,3-d]pyrimidine;5-chloro-6-ethyl-N,N-dimethyl-2-pyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidin-4-amine;5-chloro-6-ethyl-2,4-di(pyrimidin-5-yloxy)-7H-pyrrolo[2,3-d]pyrimidine;5-chloro-6-ethyl-4-(4-pyrazin-2-ylpiperazin-1-yl)-2-pyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidine;[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]methanamine;hexakis(2,2,2-trifluoroacetic acid);tris(1,1,1-trifluoropropan-2-one) has a molecular weight of 4666.10 g/mol, XLogP of 37.32, 45 rotatable bonds, 24 hydrogen bond donors, and 77 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[4-[butyl(methyl)amino]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[3,2-d]pyrimidine-2,4-diamine;1-[5-chloro-2-(2,4-diaminopyrido[3,2-d]pyrimidin-7-yl)sulfanyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidine-3-carboxylic acid;1-[5-chloro-2-(2,4-diaminopyrido[3,2-d]pyrimidin-7-yl)sulfanyl-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-3-ol;5-chloro-4-ethoxy-6-ethyl-2-(pyridin-3-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidine;5-chloro-6-ethyl-2,4-bis[(5-fluoro-3-pyridinyl)oxy]-7H-pyrrolo[2,3-d]pyrimidine;5-chloro-6-ethyl-N,N-dimethyl-2-pyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidin-4-amine;5-chloro-6-ethyl-2,4-di(pyrimidin-5-yloxy)-7H-pyrrolo[2,3-d]pyrimidine;5-chloro-6-ethyl-4-(4-pyrazin-2-ylpiperazin-1-yl)-2-pyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidine;[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]methanamine;hexakis(2,2,2-trifluoroacetic acid);tris(1,1,1-trifluoropropan-2-one) is sourced from PubChem (CID 158018168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).