7-[[5-chloro-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine;6-[(5-chloro-6-ethyl-2-furo[3,2-b]pyridin-6-yloxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]furo[3,2-b]pyridine;6-[[5-chloro-6-ethyl-4-[(5-methoxy-3-pyridinyl)oxy]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]furo[3,2-b]pyridine;2-[3-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]guanidine;(2R,3S)-1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(hydroxymethyl)pyrrolidin-3-ol;[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-thiophen-2-ylmethanol;tetrakis(2,2,2-trifluoroacetic acid)

C137H118Cl6F12N42O19S5 — CID 159051624

IUPAC7-[[5-chloro-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine;6-[(5-chloro-6-ethyl-2-furo[3,2-b]pyridin-6-yloxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]furo[3,2-b]pyridine;6-[[5-chloro-6-ethyl-4-[(5-methoxy-3-pyridinyl)oxy]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]furo[3,2-b]pyridine;2-[3-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]guanidine;(2R,3S)-1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(hydroxymethyl)pyrrolidin-3-ol;[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-thiophen-2-ylmethanol;tetrakis(2,2,2-trifluoroacetic acid)
SMILESCCc1[nH]c2nc(Oc3cnc4ccoc4c3)nc(Oc3cnc4ccoc4c3)c2c1Cl.CCc1[nH]c2nc(Oc3cnc4ccoc4c3)nc(Oc3cncc(OC)c3)c2c1Cl.CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC4C(C3)C4N=C(N)N)c2c1Cl.CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC4CC3CN4)c2c1Cl.CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CCC(C(O)c4cccs4)CC3)c2c1Cl.CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC[C@H](O)[C@H]3CO)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
InChIInChI=1S/C25H24ClN7OS2.C22H14ClN5O4.C21H21ClN10S.C21H16ClN5O4.C20H19ClN8S.C20H20ClN7O2S.4C2HF3O2/c1-2-16-20(26)19-23(30-16)31-25(36-15-12-17-22(29-13-15)28-8-7-27-17)32-24(19)33-9-5-14(6-10-33)21(34)18-4-3-11-35-18;1-2-13-19(23)18-20(26-13)27-22(32-12-8-17-15(25-10-12)4-6-30-17)28-21(18)31-11-7-16-14(24-9-11)3-5-29-16;1-2-12-15(22)14-18(28-12)30-21(33-9-5-13-17(27-6-9)26-4-3-25-13)31-19(14)32-7-10-11(8-32)16(10)29-20(23)24;1-3-14-18(22)17-19(25-14)26-21(31-13-7-16-15(24-10-13)4-5-29-16)27-20(17)30-12-6-11(28-2)8-23-9-12;1-2-13-16(21)15-18(26-13)27-20(28-19(15)29-9-10-5-11(29)7-24-10)30-12-6-14-17(25-8-12)23-4-3-22-14;1-2-11-16(21)15-18(25-11)26-20(27-19(15)28-6-3-14(30)13(28)9-29)31-10-7-12-17(24-8-10)23-5-4-22-12;4*3-2(4,5)1(6)7/h3-4,7-8,11-14,21,34H,2,5-6,9-10H2,1H3,(H,30,31,32);3-10H,2H2,1H3,(H,26,27,28);3-6,10-11,16H,2,7-8H2,1H3,(H4,23,24,29)(H,28,30,31);4-10H,3H2,1-2H3,(H,25,26,27);3-4,6,8,10-11,24H,2,5,7,9H2,1H3,(H,26,27,28);4-5,7-8,13-14,29-30H,2-3,6,9H2,1H3,(H,25,26,27);4*(H,6,7)/t;;;;;13-,14+;;;;/m.....1..../s1
InChIKeyJJMZWDANHUCNAU-ZLIFOCRKSA-N
MW3257.75 g/mol
LogP27.73
Rot. Bonds31

About 7-[[5-chloro-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine;6-[(5-chloro-6-ethyl-2-furo[3,2-b]pyridin-6-yloxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]furo[3,2-b]pyridine;6-[[5-chloro-6-ethyl-4-[(5-methoxy-3-pyridinyl)oxy]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]furo[3,2-b]pyridine;2-[3-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]guanidine;(2R,3S)-1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(hydroxymethyl)pyrrolidin-3-ol;[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-thiophen-2-ylmethanol;tetrakis(2,2,2-trifluoroacetic acid)

7-[[5-chloro-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine;6-[(5-chloro-6-ethyl-2-furo[3,2-b]pyridin-6-yloxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]furo[3,2-b]pyridine;6-[[5-chloro-6-ethyl-4-[(5-methoxy-3-pyridinyl)oxy]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]furo[3,2-b]pyridine;2-[3-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]guanidine;(2R,3S)-1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(hydroxymethyl)pyrrolidin-3-ol;[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-thiophen-2-ylmethanol;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 159051624) has the molecular formula C137H118Cl6F12N42O19S5 and a molecular weight of 3257.75 g/mol. Its IUPAC name is 7-[[5-chloro-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine;6-[(5-chloro-6-ethyl-2-furo[3,2-b]pyridin-6-yloxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]furo[3,2-b]pyridine;6-[[5-chloro-6-ethyl-4-[(5-methoxy-3-pyridinyl)oxy]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]furo[3,2-b]pyridine;2-[3-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]guanidine;(2R,3S)-1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(hydroxymethyl)pyrrolidin-3-ol;[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-thiophen-2-ylmethanol;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name7-[[5-chloro-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine;6-[(5-chloro-6-ethyl-2-furo[3,2-b]pyridin-6-yloxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]furo[3,2-b]pyridine;6-[[5-chloro-6-ethyl-4-[(5-methoxy-3-pyridinyl)oxy]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]furo[3,2-b]pyridine;2-[3-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]guanidine;(2R,3S)-1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(hydroxymethyl)pyrrolidin-3-ol;[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-thiophen-2-ylmethanol;tetrakis(2,2,2-trifluoroacetic acid)
PubChem CID159051624
Molecular FormulaC137H118Cl6F12N42O19S5
Molecular Weight3257.75 g/mol
Exact Mass3252.61
IUPAC Name7-[[5-chloro-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine;6-[(5-chloro-6-ethyl-2-furo[3,2-b]pyridin-6-yloxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]furo[3,2-b]pyridine;6-[[5-chloro-6-ethyl-4-[(5-methoxy-3-pyridinyl)oxy]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]furo[3,2-b]pyridine;2-[3-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]guanidine;(2R,3S)-1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(hydroxymethyl)pyrrolidin-3-ol;[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-thiophen-2-ylmethanol;tetrakis(2,2,2-trifluoroacetic acid)
SMILESCCc1[nH]c2nc(Oc3cnc4ccoc4c3)nc(Oc3cnc4ccoc4c3)c2c1Cl.CCc1[nH]c2nc(Oc3cnc4ccoc4c3)nc(Oc3cncc(OC)c3)c2c1Cl.CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC4C(C3)C4N=C(N)N)c2c1Cl.CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC4CC3CN4)c2c1Cl.CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CCC(C(O)c4cccs4)CC3)c2c1Cl.CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC[C@H](O)[C@H]3CO)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
InChIInChI=1S/C25H24ClN7OS2.C22H14ClN5O4.C21H21ClN10S.C21H16ClN5O4.C20H19ClN8S.C20H20ClN7O2S.4C2HF3O2/c1-2-16-20(26)19-23(30-16)31-25(36-15-12-17-22(29-13-15)28-8-7-27-17)32-24(19)33-9-5-14(6-10-33)21(34)18-4-3-11-35-18;1-2-13-19(23)18-20(26-13)27-22(32-12-8-17-15(25-10-12)4-6-30-17)28-21(18)31-11-7-16-14(24-9-11)3-5-29-16;1-2-12-15(22)14-18(28-12)30-21(33-9-5-13-17(27-6-9)26-4-3-25-13)31-19(14)32-7-10-11(8-32)16(10)29-20(23)24;1-3-14-18(22)17-19(25-14)26-21(31-13-7-16-15(24-10-13)4-5-29-16)27-20(17)30-12-6-11(28-2)8-23-9-12;1-2-13-16(21)15-18(26-13)27-20(28-19(15)29-9-10-5-11(29)7-24-10)30-12-6-14-17(25-8-12)23-4-3-22-14;1-2-11-16(21)15-18(25-11)26-20(27-19(15)28-6-3-14(30)13(28)9-29)31-10-7-12-17(24-8-10)23-5-4-22-12;4*3-2(4,5)1(6)7/h3-4,7-8,11-14,21,34H,2,5-6,9-10H2,1H3,(H,30,31,32);3-10H,2H2,1H3,(H,26,27,28);3-6,10-11,16H,2,7-8H2,1H3,(H4,23,24,29)(H,28,30,31);4-10H,3H2,1-2H3,(H,25,26,27);3-4,6,8,10-11,24H,2,5,7,9H2,1H3,(H,26,27,28);4-5,7-8,13-14,29-30H,2-3,6,9H2,1H3,(H,25,26,27);4*(H,6,7)/t;;;;;13-,14+;;;;/m.....1..../s1
InChIKeyJJMZWDANHUCNAU-ZLIFOCRKSA-N
XLogP27.73
TPSA840.51 Ų
H-Bond Donors16
H-Bond Acceptors54
Rotatable Bonds31
Heavy Atoms221
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003257.75
LogP ≤ 527.73
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1054

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 7-[[5-chloro-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine;6-[(5-chloro-6-ethyl-2-furo[3,2-b]pyridin-6-yloxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]furo[3,2-b]pyridine;6-[[5-chloro-6-ethyl-4-[(5-methoxy-3-pyridinyl)oxy]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]furo[3,2-b]pyridine;2-[3-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]guanidine;(2R,3S)-1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(hydroxymethyl)pyrrolidin-3-ol;[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-thiophen-2-ylmethanol;tetrakis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[[5-chloro-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine;6-[(5-chloro-6-ethyl-2-furo[3,2-b]pyridin-6-yloxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]furo[3,2-b]pyridine;6-[[5-chloro-6-ethyl-4-[(5-methoxy-3-pyridinyl)oxy]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]furo[3,2-b]pyridine;2-[3-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]guanidine;(2R,3S)-1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(hydroxymethyl)pyrrolidin-3-ol;[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-thiophen-2-ylmethanol;tetrakis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 7-[[5-chloro-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine;6-[(5-chloro-6-ethyl-2-furo[3,2-b]pyridin-6-yloxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]furo[3,2-b]pyridine;6-[[5-chloro-6-ethyl-4-[(5-methoxy-3-pyridinyl)oxy]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]furo[3,2-b]pyridine;2-[3-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]guanidine;(2R,3S)-1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(hydroxymethyl)pyrrolidin-3-ol;[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-thiophen-2-ylmethanol;tetrakis(2,2,2-trifluoroacetic acid) (CID 159051624) is 7-[[5-chloro-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine;6-[(5-chloro-6-ethyl-2-furo[3,2-b]pyridin-6-yloxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]furo[3,2-b]pyridine;6-[[5-chloro-6-ethyl-4-[(5-methoxy-3-pyridinyl)oxy]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]furo[3,2-b]pyridine;2-[3-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]guanidine;(2R,3S)-1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(hydroxymethyl)pyrrolidin-3-ol;[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-thiophen-2-ylmethanol;tetrakis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 7-[[5-chloro-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine;6-[(5-chloro-6-ethyl-2-furo[3,2-b]pyridin-6-yloxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]furo[3,2-b]pyridine;6-[[5-chloro-6-ethyl-4-[(5-methoxy-3-pyridinyl)oxy]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]furo[3,2-b]pyridine;2-[3-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]guanidine;(2R,3S)-1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(hydroxymethyl)pyrrolidin-3-ol;[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-thiophen-2-ylmethanol;tetrakis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 7-[[5-chloro-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine;6-[(5-chloro-6-ethyl-2-furo[3,2-b]pyridin-6-yloxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]furo[3,2-b]pyridine;6-[[5-chloro-6-ethyl-4-[(5-methoxy-3-pyridinyl)oxy]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]furo[3,2-b]pyridine;2-[3-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]guanidine;(2R,3S)-1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(hydroxymethyl)pyrrolidin-3-ol;[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-thiophen-2-ylmethanol;tetrakis(2,2,2-trifluoroacetic acid) is CCc1[nH]c2nc(Oc3cnc4ccoc4c3)nc(Oc3cnc4ccoc4c3)c2c1Cl.CCc1[nH]c2nc(Oc3cnc4ccoc4c3)nc(Oc3cncc(OC)c3)c2c1Cl.CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC4C(C3)C4N=C(N)N)c2c1Cl.CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC4CC3CN4)c2c1Cl.CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CCC(C(O)c4cccs4)CC3)c2c1Cl.CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC[C@H](O)[C@H]3CO)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.
What is the InChIKey of 7-[[5-chloro-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine;6-[(5-chloro-6-ethyl-2-furo[3,2-b]pyridin-6-yloxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]furo[3,2-b]pyridine;6-[[5-chloro-6-ethyl-4-[(5-methoxy-3-pyridinyl)oxy]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]furo[3,2-b]pyridine;2-[3-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]guanidine;(2R,3S)-1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(hydroxymethyl)pyrrolidin-3-ol;[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-thiophen-2-ylmethanol;tetrakis(2,2,2-trifluoroacetic acid)?
The InChIKey is JJMZWDANHUCNAU-ZLIFOCRKSA-N. The full InChI is InChI=1S/C25H24ClN7OS2.C22H14ClN5O4.C21H21ClN10S.C21H16ClN5O4.C20H19ClN8S.C20H20ClN7O2S.4C2HF3O2/c1-2-16-20(26)19-23(30-16)31-25(36-15-12-17-22(29-13-15)28-8-7-27-17)32-24(19)33-9-5-14(6-10-33)21(34)18-4-3-11-35-18;1-2-13-19(23)18-20(26-13)27-22(32-12-8-17-15(25-10-12)4-6-30-17)28-21(18)31-11-7-16-14(24-9-11)3-5-29-16;1-2-12-15(22)14-18(28-12)30-21(33-9-5-13-17(27-6-9)26-4-3-25-13)31-19(14)32-7-10-11(8-32)16(10)29-20(23)24;1-3-14-18(22)17-19(25-14)26-21(31-13-7-16-15(24-10-13)4-5-29-16)27-20(17)30-12-6-11(28-2)8-23-9-12;1-2-13-16(21)15-18(26-13)27-20(28-19(15)29-9-10-5-11(29)7-24-10)30-12-6-14-17(25-8-12)23-4-3-22-14;1-2-11-16(21)15-18(25-11)26-20(27-19(15)28-6-3-14(30)13(28)9-29)31-10-7-12-17(24-8-10)23-5-4-22-12;4*3-2(4,5)1(6)7/h3-4,7-8,11-14,21,34H,2,5-6,9-10H2,1H3,(H,30,31,32);3-10H,2H2,1H3,(H,26,27,28);3-6,10-11,16H,2,7-8H2,1H3,(H4,23,24,29)(H,28,30,31);4-10H,3H2,1-2H3,(H,25,26,27);3-4,6,8,10-11,24H,2,5,7,9H2,1H3,(H,26,27,28);4-5,7-8,13-14,29-30H,2-3,6,9H2,1H3,(H,25,26,27);4*(H,6,7)/t;;;;;13-,14+;;;;/m.....1..../s1.
What are the key properties of 7-[[5-chloro-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine;6-[(5-chloro-6-ethyl-2-furo[3,2-b]pyridin-6-yloxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]furo[3,2-b]pyridine;6-[[5-chloro-6-ethyl-4-[(5-methoxy-3-pyridinyl)oxy]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]furo[3,2-b]pyridine;2-[3-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]guanidine;(2R,3S)-1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(hydroxymethyl)pyrrolidin-3-ol;[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-thiophen-2-ylmethanol;tetrakis(2,2,2-trifluoroacetic acid)?
7-[[5-chloro-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine;6-[(5-chloro-6-ethyl-2-furo[3,2-b]pyridin-6-yloxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]furo[3,2-b]pyridine;6-[[5-chloro-6-ethyl-4-[(5-methoxy-3-pyridinyl)oxy]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]furo[3,2-b]pyridine;2-[3-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]guanidine;(2R,3S)-1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(hydroxymethyl)pyrrolidin-3-ol;[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-thiophen-2-ylmethanol;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 3257.75 g/mol, XLogP of 27.73, 31 rotatable bonds, 16 hydrogen bond donors, and 54 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5-chloro-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[2,3-b]pyrazine;6-[(5-chloro-6-ethyl-2-furo[3,2-b]pyridin-6-yloxy-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]furo[3,2-b]pyridine;6-[[5-chloro-6-ethyl-4-[(5-methoxy-3-pyridinyl)oxy]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]furo[3,2-b]pyridine;2-[3-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]guanidine;(2R,3S)-1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(hydroxymethyl)pyrrolidin-3-ol;[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-thiophen-2-ylmethanol;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 159051624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).