tert-butyl 4-[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]piperazine-1-carboxylate;7-[[5-chloro-6-ethyl-4-[3-(4-methoxyphenoxy)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine;7-[[5-chloro-6-ethyl-4-(3-pyridin-3-yloxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine;1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidine-3-carboxamide;7-[[5-chloro-6-ethyl-4-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine;hexakis(2,2,2-trifluoroacetic acid);1,1,1-trifluoropropan-2-one

C134H118Cl5F24N39O20S5 — CID 157245182

IUPACtert-butyl 4-[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]piperazine-1-carboxylate;7-[[5-chloro-6-ethyl-4-[3-(4-methoxyphenoxy)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine;7-[[5-chloro-6-ethyl-4-(3-pyridin-3-yloxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine;1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidine-3-carboxamide;7-[[5-chloro-6-ethyl-4-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine;hexakis(2,2,2-trifluoroacetic acid);1,1,1-trifluoropropan-2-one
SMILESCC(=O)C(F)(F)F.CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC(C(N)=O)C3)c2c1Cl.CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC(N4CCN(C(=O)OC(C)(C)C)CC4)C3)c2c1Cl.CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC(Oc4ccc(C(F)(F)F)cc4)C3)c2c1Cl.CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC(Oc4ccc(OC)cc4)C3)c2c1Cl.CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC(Oc4cccnc4)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
InChIInChI=1S/C27H32ClN9O2S.C25H19ClF3N7OS.C25H22ClN7O2S.C23H19ClN8OS.C19H17ClN8OS.C3H3F3O.6C2HF3O2/c1-5-18-21(28)20-23(32-18)33-25(40-17-12-19-22(31-13-17)30-7-6-29-19)34-24(20)37-14-16(15-37)35-8-10-36(11-9-35)26(38)39-27(2,3)4;1-2-17-20(26)19-22(33-17)34-24(38-16-9-18-21(32-10-16)31-8-7-30-18)35-23(19)36-11-15(12-36)37-14-5-3-13(4-6-14)25(27,28)29;1-3-18-21(26)20-23(30-18)31-25(36-17-10-19-22(29-11-17)28-9-8-27-19)32-24(20)33-12-16(13-33)35-15-6-4-14(34-2)5-7-15;1-2-16-19(24)18-21(29-16)30-23(34-15-8-17-20(28-10-15)27-7-6-26-17)31-22(18)32-11-14(12-32)33-13-4-3-5-25-9-13;1-2-11-14(20)13-17(25-11)26-19(27-18(13)28-7-9(8-28)15(21)29)30-10-5-12-16(24-6-10)23-4-3-22-12;1-2(7)3(4,5)6;6*3-2(4,5)1(6)7/h6-7,12-13,16H,5,8-11,14-15H2,1-4H3,(H,32,33,34);3-10,15H,2,11-12H2,1H3,(H,33,34,35);4-11,16H,3,12-13H2,1-2H3,(H,30,31,32);3-10,14H,2,11-12H2,1H3,(H,29,30,31);3-6,9H,2,7-8H2,1H3,(H2,21,29)(H,25,26,27);1H3;6*(H,6,7)
InChIKeyWOEZBHQXQCWEEF-UHFFFAOYSA-N
MW3388.22 g/mol
LogP27.14
Rot. Bonds29

About tert-butyl 4-[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]piperazine-1-carboxylate;7-[[5-chloro-6-ethyl-4-[3-(4-methoxyphenoxy)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine;7-[[5-chloro-6-ethyl-4-(3-pyridin-3-yloxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine;1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidine-3-carboxamide;7-[[5-chloro-6-ethyl-4-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine;hexakis(2,2,2-trifluoroacetic acid);1,1,1-trifluoropropan-2-one

tert-butyl 4-[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]piperazine-1-carboxylate;7-[[5-chloro-6-ethyl-4-[3-(4-methoxyphenoxy)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine;7-[[5-chloro-6-ethyl-4-(3-pyridin-3-yloxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine;1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidine-3-carboxamide;7-[[5-chloro-6-ethyl-4-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine;hexakis(2,2,2-trifluoroacetic acid);1,1,1-trifluoropropan-2-one (PubChem CID 157245182) has the molecular formula C134H118Cl5F24N39O20S5 and a molecular weight of 3388.22 g/mol. Its IUPAC name is tert-butyl 4-[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]piperazine-1-carboxylate;7-[[5-chloro-6-ethyl-4-[3-(4-methoxyphenoxy)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine;7-[[5-chloro-6-ethyl-4-(3-pyridin-3-yloxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine;1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidine-3-carboxamide;7-[[5-chloro-6-ethyl-4-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine;hexakis(2,2,2-trifluoroacetic acid);1,1,1-trifluoropropan-2-one.

Molecular Properties

Compound Nametert-butyl 4-[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]piperazine-1-carboxylate;7-[[5-chloro-6-ethyl-4-[3-(4-methoxyphenoxy)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine;7-[[5-chloro-6-ethyl-4-(3-pyridin-3-yloxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine;1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidine-3-carboxamide;7-[[5-chloro-6-ethyl-4-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine;hexakis(2,2,2-trifluoroacetic acid);1,1,1-trifluoropropan-2-one
PubChem CID157245182
Molecular FormulaC134H118Cl5F24N39O20S5
Molecular Weight3388.22 g/mol
Exact Mass3383.61
IUPAC Nametert-butyl 4-[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]piperazine-1-carboxylate;7-[[5-chloro-6-ethyl-4-[3-(4-methoxyphenoxy)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine;7-[[5-chloro-6-ethyl-4-(3-pyridin-3-yloxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine;1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidine-3-carboxamide;7-[[5-chloro-6-ethyl-4-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine;hexakis(2,2,2-trifluoroacetic acid);1,1,1-trifluoropropan-2-one
SMILESCC(=O)C(F)(F)F.CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC(C(N)=O)C3)c2c1Cl.CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC(N4CCN(C(=O)OC(C)(C)C)CC4)C3)c2c1Cl.CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC(Oc4ccc(C(F)(F)F)cc4)C3)c2c1Cl.CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC(Oc4ccc(OC)cc4)C3)c2c1Cl.CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC(Oc4cccnc4)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
InChIInChI=1S/C27H32ClN9O2S.C25H19ClF3N7OS.C25H22ClN7O2S.C23H19ClN8OS.C19H17ClN8OS.C3H3F3O.6C2HF3O2/c1-5-18-21(28)20-23(32-18)33-25(40-17-12-19-22(31-13-17)30-7-6-29-19)34-24(20)37-14-16(15-37)35-8-10-36(11-9-35)26(38)39-27(2,3)4;1-2-17-20(26)19-22(33-17)34-24(38-16-9-18-21(32-10-16)31-8-7-30-18)35-23(19)36-11-15(12-36)37-14-5-3-13(4-6-14)25(27,28)29;1-3-18-21(26)20-23(30-18)31-25(36-17-10-19-22(29-11-17)28-9-8-27-19)32-24(20)33-12-16(13-33)35-15-6-4-14(34-2)5-7-15;1-2-16-19(24)18-21(29-16)30-23(34-15-8-17-20(28-10-15)27-7-6-26-17)31-22(18)32-11-14(12-32)33-13-4-3-5-25-9-13;1-2-11-14(20)13-17(25-11)26-19(27-18(13)28-7-9(8-28)15(21)29)30-10-5-12-16(24-6-10)23-4-3-22-12;1-2(7)3(4,5)6;6*3-2(4,5)1(6)7/h6-7,12-13,16H,5,8-11,14-15H2,1-4H3,(H,32,33,34);3-10,15H,2,11-12H2,1H3,(H,33,34,35);4-11,16H,3,12-13H2,1-2H3,(H,30,31,32);3-10,14H,2,11-12H2,1H3,(H,29,30,31);3-6,9H,2,7-8H2,1H3,(H2,21,29)(H,25,26,27);1H3;6*(H,6,7)
InChIKeyWOEZBHQXQCWEEF-UHFFFAOYSA-N
XLogP27.14
TPSA783.95 Ų
H-Bond Donors12
H-Bond Acceptors51
Rotatable Bonds29
Heavy Atoms227
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003388.22
LogP ≤ 527.14
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1051

Analyze tert-butyl 4-[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]piperazine-1-carboxylate;7-[[5-chloro-6-ethyl-4-[3-(4-methoxyphenoxy)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine;7-[[5-chloro-6-ethyl-4-(3-pyridin-3-yloxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine;1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidine-3-carboxamide;7-[[5-chloro-6-ethyl-4-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine;hexakis(2,2,2-trifluoroacetic acid);1,1,1-trifluoropropan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]piperazine-1-carboxylate;7-[[5-chloro-6-ethyl-4-[3-(4-methoxyphenoxy)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine;7-[[5-chloro-6-ethyl-4-(3-pyridin-3-yloxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine;1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidine-3-carboxamide;7-[[5-chloro-6-ethyl-4-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine;hexakis(2,2,2-trifluoroacetic acid);1,1,1-trifluoropropan-2-one?
The IUPAC name of tert-butyl 4-[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]piperazine-1-carboxylate;7-[[5-chloro-6-ethyl-4-[3-(4-methoxyphenoxy)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine;7-[[5-chloro-6-ethyl-4-(3-pyridin-3-yloxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine;1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidine-3-carboxamide;7-[[5-chloro-6-ethyl-4-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine;hexakis(2,2,2-trifluoroacetic acid);1,1,1-trifluoropropan-2-one (CID 157245182) is tert-butyl 4-[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]piperazine-1-carboxylate;7-[[5-chloro-6-ethyl-4-[3-(4-methoxyphenoxy)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine;7-[[5-chloro-6-ethyl-4-(3-pyridin-3-yloxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine;1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidine-3-carboxamide;7-[[5-chloro-6-ethyl-4-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine;hexakis(2,2,2-trifluoroacetic acid);1,1,1-trifluoropropan-2-one.
What is the SMILES notation for tert-butyl 4-[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]piperazine-1-carboxylate;7-[[5-chloro-6-ethyl-4-[3-(4-methoxyphenoxy)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine;7-[[5-chloro-6-ethyl-4-(3-pyridin-3-yloxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine;1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidine-3-carboxamide;7-[[5-chloro-6-ethyl-4-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine;hexakis(2,2,2-trifluoroacetic acid);1,1,1-trifluoropropan-2-one?
The canonical SMILES for tert-butyl 4-[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]piperazine-1-carboxylate;7-[[5-chloro-6-ethyl-4-[3-(4-methoxyphenoxy)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine;7-[[5-chloro-6-ethyl-4-(3-pyridin-3-yloxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine;1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidine-3-carboxamide;7-[[5-chloro-6-ethyl-4-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine;hexakis(2,2,2-trifluoroacetic acid);1,1,1-trifluoropropan-2-one is CC(=O)C(F)(F)F.CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC(C(N)=O)C3)c2c1Cl.CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC(N4CCN(C(=O)OC(C)(C)C)CC4)C3)c2c1Cl.CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC(Oc4ccc(C(F)(F)F)cc4)C3)c2c1Cl.CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC(Oc4ccc(OC)cc4)C3)c2c1Cl.CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC(Oc4cccnc4)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 tert-butyl 4-[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]piperazine-1-carboxylate;7-[[5-chloro-6-ethyl-4-[3-(4-methoxyphenoxy)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine;7-[[5-chloro-6-ethyl-4-(3-pyridin-3-yloxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine;1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidine-3-carboxamide;7-[[5-chloro-6-ethyl-4-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine;hexakis(2,2,2-trifluoroacetic acid);1,1,1-trifluoropropan-2-one?
The InChIKey is WOEZBHQXQCWEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN9O2S.C25H19ClF3N7OS.C25H22ClN7O2S.C23H19ClN8OS.C19H17ClN8OS.C3H3F3O.6C2HF3O2/c1-5-18-21(28)20-23(32-18)33-25(40-17-12-19-22(31-13-17)30-7-6-29-19)34-24(20)37-14-16(15-37)35-8-10-36(11-9-35)26(38)39-27(2,3)4;1-2-17-20(26)19-22(33-17)34-24(38-16-9-18-21(32-10-16)31-8-7-30-18)35-23(19)36-11-15(12-36)37-14-5-3-13(4-6-14)25(27,28)29;1-3-18-21(26)20-23(30-18)31-25(36-17-10-19-22(29-11-17)28-9-8-27-19)32-24(20)33-12-16(13-33)35-15-6-4-14(34-2)5-7-15;1-2-16-19(24)18-21(29-16)30-23(34-15-8-17-20(28-10-15)27-7-6-26-17)31-22(18)32-11-14(12-32)33-13-4-3-5-25-9-13;1-2-11-14(20)13-17(25-11)26-19(27-18(13)28-7-9(8-28)15(21)29)30-10-5-12-16(24-6-10)23-4-3-22-12;1-2(7)3(4,5)6;6*3-2(4,5)1(6)7/h6-7,12-13,16H,5,8-11,14-15H2,1-4H3,(H,32,33,34);3-10,15H,2,11-12H2,1H3,(H,33,34,35);4-11,16H,3,12-13H2,1-2H3,(H,30,31,32);3-10,14H,2,11-12H2,1H3,(H,29,30,31);3-6,9H,2,7-8H2,1H3,(H2,21,29)(H,25,26,27);1H3;6*(H,6,7).
What are the key properties of tert-butyl 4-[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]piperazine-1-carboxylate;7-[[5-chloro-6-ethyl-4-[3-(4-methoxyphenoxy)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine;7-[[5-chloro-6-ethyl-4-(3-pyridin-3-yloxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine;1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidine-3-carboxamide;7-[[5-chloro-6-ethyl-4-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine;hexakis(2,2,2-trifluoroacetic acid);1,1,1-trifluoropropan-2-one?
tert-butyl 4-[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]piperazine-1-carboxylate;7-[[5-chloro-6-ethyl-4-[3-(4-methoxyphenoxy)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine;7-[[5-chloro-6-ethyl-4-(3-pyridin-3-yloxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine;1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidine-3-carboxamide;7-[[5-chloro-6-ethyl-4-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine;hexakis(2,2,2-trifluoroacetic acid);1,1,1-trifluoropropan-2-one has a molecular weight of 3388.22 g/mol, XLogP of 27.14, 29 rotatable bonds, 12 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]piperazine-1-carboxylate;7-[[5-chloro-6-ethyl-4-[3-(4-methoxyphenoxy)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine;7-[[5-chloro-6-ethyl-4-(3-pyridin-3-yloxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine;1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidine-3-carboxamide;7-[[5-chloro-6-ethyl-4-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine;hexakis(2,2,2-trifluoroacetic acid);1,1,1-trifluoropropan-2-one is sourced from PubChem (CID 157245182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).