5-[[5-bromo-4-(3-cyanophenoxy)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]pyridine-3-carbonitrile;5-[[5-bromo-2-[(5-cyano-3-pyridinyl)oxy]-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]pyridine-3-carbonitrile;6-[[5-bromo-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]furo[3,2-b]pyridine;5-bromo-4-ethoxy-6-ethyl-N-pyrimidin-5-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine;5-bromo-6-ethyl-N,N-dimethyl-2-pyrimidin-5-yloxy-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-(5-bromo-6-ethyl-2-furo[3,2-b]pyridin-6-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine;pentakis(1,1,1-trifluoropropan-2-one)

C123H108Br6F15N37O13S2 — CID 161050430

About 5-[[5-bromo-4-(3-cyanophenoxy)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]pyridine-3-carbonitrile;5-[[5-bromo-2-[(5-cyano-3-pyridinyl)oxy]-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]pyridine-3-carbonitrile;6-[[5-bromo-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]furo[3,2-b]pyridine;5-bromo-4-ethoxy-6-ethyl-N-pyrimidin-5-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine;5-bromo-6-ethyl-N,N-dimethyl-2-pyrimidin-5-yloxy-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-(5-bromo-6-ethyl-2-furo[3,2-b]pyridin-6-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine;pentakis(1,1,1-trifluoropropan-2-one)

5-[[5-bromo-4-(3-cyanophenoxy)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]pyridine-3-carbonitrile;5-[[5-bromo-2-[(5-cyano-3-pyridinyl)oxy]-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]pyridine-3-carbonitrile;6-[[5-bromo-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]furo[3,2-b]pyridine;5-bromo-4-ethoxy-6-ethyl-N-pyrimidin-5-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine;5-bromo-6-ethyl-N,N-dimethyl-2-pyrimidin-5-yloxy-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-(5-bromo-6-ethyl-2-furo[3,2-b]pyridin-6-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine;pentakis(1,1,1-trifluoropropan-2-one) (PubChem CID 161050430) has the molecular formula C123H108Br6F15N37O13S2 and a molecular weight of 3140.99 g/mol. Its IUPAC name is 5-[[5-bromo-4-(3-cyanophenoxy)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]pyridine-3-carbonitrile;5-[[5-bromo-2-[(5-cyano-3-pyridinyl)oxy]-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]pyridine-3-carbonitrile;6-[[5-bromo-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]furo[3,2-b]pyridine;5-bromo-4-ethoxy-6-ethyl-N-pyrimidin-5-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine;5-bromo-6-ethyl-N,N-dimethyl-2-pyrimidin-5-yloxy-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-(5-bromo-6-ethyl-2-furo[3,2-b]pyridin-6-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine;pentakis(1,1,1-trifluoropropan-2-one).

Molecular Properties

• Compound Name: 5-[[5-bromo-4-(3-cyanophenoxy)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]pyridine-3-carbonitrile;5-[[5-bromo-2-[(5-cyano-3-pyridinyl)oxy]-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]pyridine-3-carbonitrile;6-[[5-bromo-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]furo[3,2-b]pyridine;5-bromo-4-ethoxy-6-ethyl-N-pyrimidin-5-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine;5-bromo-6-ethyl-N,N-dimethyl-2-pyrimidin-5-yloxy-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-(5-bromo-6-ethyl-2-furo[3,2-b]pyridin-6-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine;pentakis(1,1,1-trifluoropropan-2-one)
• PubChem CID: 161050430
• Molecular Formula: C123H108Br6F15N37O13S2
• Molecular Weight: 3140.99 g/mol
• Exact Mass: 3133.32
• IUPAC Name: 5-[[5-bromo-4-(3-cyanophenoxy)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]pyridine-3-carbonitrile;5-[[5-bromo-2-[(5-cyano-3-pyridinyl)oxy]-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]pyridine-3-carbonitrile;6-[[5-bromo-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]furo[3,2-b]pyridine;5-bromo-4-ethoxy-6-ethyl-N-pyrimidin-5-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine;5-bromo-6-ethyl-N,N-dimethyl-2-pyrimidin-5-yloxy-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-(5-bromo-6-ethyl-2-furo[3,2-b]pyridin-6-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine;pentakis(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.CC(=O)C(F)(F)F.CC(=O)C(F)(F)F.CCOc1nc(Nc2cncnc2)nc2[nH]c(CC)c(Br)c12.CCc1[nH]c2nc(Oc3cncc(C#N)c3)nc(Oc3cccc(C#N)c3)c2c1Br.CCc1[nH]c2nc(Oc3cncc(C#N)c3)nc(Oc3cncc(C#N)c3)c2c1Br.CCc1[nH]c2nc(Oc3cncnc3)nc(N(C)C)c2c1Br.CCc1[nH]c2nc(Sc3cnc4ccoc4c3)nc(N3CC4CNC4C3)c2c1Br.CCc1[nH]c2nc(Sc3cnc4ccoc4c3)nc(N3CCC(N)C3)c2c1Br
• InChI: InChI=1S/C21H13BrN6O2.C20H12BrN7O2.C20H19BrN6OS.C19H19BrN6OS.2C14H15BrN6O.5C3H3F3O/c1-2-16-18(22)17-19(26-16)27-21(30-15-7-13(9-24)10-25-11-15)28-20(17)29-14-5-3-4-12(6-14)8-23;1-2-15-17(21)16-18(26-15)27-20(30-14-4-12(6-23)8-25-10-14)28-19(16)29-13-3-11(5-22)7-24-9-13;1-2-12-17(21)16-18(24-12)25-20(26-19(16)27-8-10-6-22-14(10)9-27)29-11-5-15-13(23-7-11)3-4-28-15;1-2-12-16(20)15-17(23-12)24-19(25-18(15)26-5-3-10(21)9-26)28-11-7-14-13(22-8-11)4-6-27-14;1-4-9-11(15)10-12(18-9)19-14(20-13(10)21(2)3)22-8-5-16-7-17-6-8;1-3-9-11(15)10-12(19-9)20-14(21-13(10)22-4-2)18-8-5-16-7-17-6-8;5*1-2(7)3(4,5)6/h3-7,10-11H,2H2,1H3,(H,26,27,28);3-4,7-10H,2H2,1H3,(H,26,27,28);3-5,7,10,14,22H,2,6,8-9H2,1H3,(H,24,25,26);4,6-8,10H,2-3,5,9,21H2,1H3,(H,23,24,25);5-7H,4H2,1-3H3,(H,18,19,20);5-7H,3-4H2,1-2H3,(H2,18,19,20,21);5*1H3
• InChIKey: UCBICDVSPQNQPT-UHFFFAOYSA-N
• XLogP: 29.34
• TPSA: 687.40 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 46
• Rotatable Bonds: 27
• Heavy Atoms: 196
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3140.99
LogP ≤ 5	29.34
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	46

Frequently Asked Questions

What is the IUPAC name of 5-[[5-bromo-4-(3-cyanophenoxy)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]pyridine-3-carbonitrile;5-[[5-bromo-2-[(5-cyano-3-pyridinyl)oxy]-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]pyridine-3-carbonitrile;6-[[5-bromo-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]furo[3,2-b]pyridine;5-bromo-4-ethoxy-6-ethyl-N-pyrimidin-5-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine;5-bromo-6-ethyl-N,N-dimethyl-2-pyrimidin-5-yloxy-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-(5-bromo-6-ethyl-2-furo[3,2-b]pyridin-6-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine;pentakis(1,1,1-trifluoropropan-2-one)?

The IUPAC name of 5-[[5-bromo-4-(3-cyanophenoxy)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]pyridine-3-carbonitrile;5-[[5-bromo-2-[(5-cyano-3-pyridinyl)oxy]-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]pyridine-3-carbonitrile;6-[[5-bromo-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]furo[3,2-b]pyridine;5-bromo-4-ethoxy-6-ethyl-N-pyrimidin-5-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine;5-bromo-6-ethyl-N,N-dimethyl-2-pyrimidin-5-yloxy-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-(5-bromo-6-ethyl-2-furo[3,2-b]pyridin-6-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine;pentakis(1,1,1-trifluoropropan-2-one) (CID 161050430) is 5-[[5-bromo-4-(3-cyanophenoxy)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]pyridine-3-carbonitrile;5-[[5-bromo-2-[(5-cyano-3-pyridinyl)oxy]-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]pyridine-3-carbonitrile;6-[[5-bromo-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]furo[3,2-b]pyridine;5-bromo-4-ethoxy-6-ethyl-N-pyrimidin-5-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine;5-bromo-6-ethyl-N,N-dimethyl-2-pyrimidin-5-yloxy-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-(5-bromo-6-ethyl-2-furo[3,2-b]pyridin-6-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine;pentakis(1,1,1-trifluoropropan-2-one).

What is the SMILES notation for 5-[[5-bromo-4-(3-cyanophenoxy)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]pyridine-3-carbonitrile;5-[[5-bromo-2-[(5-cyano-3-pyridinyl)oxy]-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]pyridine-3-carbonitrile;6-[[5-bromo-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]furo[3,2-b]pyridine;5-bromo-4-ethoxy-6-ethyl-N-pyrimidin-5-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine;5-bromo-6-ethyl-N,N-dimethyl-2-pyrimidin-5-yloxy-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-(5-bromo-6-ethyl-2-furo[3,2-b]pyridin-6-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine;pentakis(1,1,1-trifluoropropan-2-one)?

The canonical SMILES for 5-[[5-bromo-4-(3-cyanophenoxy)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]pyridine-3-carbonitrile;5-[[5-bromo-2-[(5-cyano-3-pyridinyl)oxy]-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]pyridine-3-carbonitrile;6-[[5-bromo-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]furo[3,2-b]pyridine;5-bromo-4-ethoxy-6-ethyl-N-pyrimidin-5-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine;5-bromo-6-ethyl-N,N-dimethyl-2-pyrimidin-5-yloxy-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-(5-bromo-6-ethyl-2-furo[3,2-b]pyridin-6-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine;pentakis(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.CC(=O)C(F)(F)F.CC(=O)C(F)(F)F.CCOc1nc(Nc2cncnc2)nc2[nH]c(CC)c(Br)c12.CCc1[nH]c2nc(Oc3cncc(C#N)c3)nc(Oc3cccc(C#N)c3)c2c1Br.CCc1[nH]c2nc(Oc3cncc(C#N)c3)nc(Oc3cncc(C#N)c3)c2c1Br.CCc1[nH]c2nc(Oc3cncnc3)nc(N(C)C)c2c1Br.CCc1[nH]c2nc(Sc3cnc4ccoc4c3)nc(N3CC4CNC4C3)c2c1Br.CCc1[nH]c2nc(Sc3cnc4ccoc4c3)nc(N3CCC(N)C3)c2c1Br.

What is the InChIKey of 5-[[5-bromo-4-(3-cyanophenoxy)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]pyridine-3-carbonitrile;5-[[5-bromo-2-[(5-cyano-3-pyridinyl)oxy]-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]pyridine-3-carbonitrile;6-[[5-bromo-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]furo[3,2-b]pyridine;5-bromo-4-ethoxy-6-ethyl-N-pyrimidin-5-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine;5-bromo-6-ethyl-N,N-dimethyl-2-pyrimidin-5-yloxy-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-(5-bromo-6-ethyl-2-furo[3,2-b]pyridin-6-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine;pentakis(1,1,1-trifluoropropan-2-one)?

The InChIKey is UCBICDVSPQNQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrN6O2.C20H12BrN7O2.C20H19BrN6OS.C19H19BrN6OS.2C14H15BrN6O.5C3H3F3O/c1-2-16-18(22)17-19(26-16)27-21(30-15-7-13(9-24)10-25-11-15)28-20(17)29-14-5-3-4-12(6-14)8-23;1-2-15-17(21)16-18(26-15)27-20(30-14-4-12(6-23)8-25-10-14)28-19(16)29-13-3-11(5-22)7-24-9-13;1-2-12-17(21)16-18(24-12)25-20(26-19(16)27-8-10-6-22-14(10)9-27)29-11-5-15-13(23-7-11)3-4-28-15;1-2-12-16(20)15-17(23-12)24-19(25-18(15)26-5-3-10(21)9-26)28-11-7-14-13(22-8-11)4-6-27-14;1-4-9-11(15)10-12(18-9)19-14(20-13(10)21(2)3)22-8-5-16-7-17-6-8;1-3-9-11(15)10-12(19-9)20-14(21-13(10)22-4-2)18-8-5-16-7-17-6-8;5*1-2(7)3(4,5)6/h3-7,10-11H,2H2,1H3,(H,26,27,28);3-4,7-10H,2H2,1H3,(H,26,27,28);3-5,7,10,14,22H,2,6,8-9H2,1H3,(H,24,25,26);4,6-8,10H,2-3,5,9,21H2,1H3,(H,23,24,25);5-7H,4H2,1-3H3,(H,18,19,20);5-7H,3-4H2,1-2H3,(H2,18,19,20,21);5*1H3.

What are the key properties of 5-[[5-bromo-4-(3-cyanophenoxy)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]pyridine-3-carbonitrile;5-[[5-bromo-2-[(5-cyano-3-pyridinyl)oxy]-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]pyridine-3-carbonitrile;6-[[5-bromo-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]furo[3,2-b]pyridine;5-bromo-4-ethoxy-6-ethyl-N-pyrimidin-5-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine;5-bromo-6-ethyl-N,N-dimethyl-2-pyrimidin-5-yloxy-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-(5-bromo-6-ethyl-2-furo[3,2-b]pyridin-6-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine;pentakis(1,1,1-trifluoropropan-2-one)?

5-[[5-bromo-4-(3-cyanophenoxy)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]pyridine-3-carbonitrile;5-[[5-bromo-2-[(5-cyano-3-pyridinyl)oxy]-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]pyridine-3-carbonitrile;6-[[5-bromo-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]furo[3,2-b]pyridine;5-bromo-4-ethoxy-6-ethyl-N-pyrimidin-5-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine;5-bromo-6-ethyl-N,N-dimethyl-2-pyrimidin-5-yloxy-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-(5-bromo-6-ethyl-2-furo[3,2-b]pyridin-6-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine;pentakis(1,1,1-trifluoropropan-2-one) has a molecular weight of 3140.99 g/mol, XLogP of 29.34, 27 rotatable bonds, 9 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-bromo-4-(3-cyanophenoxy)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]pyridine-3-carbonitrile;5-[[5-bromo-2-[(5-cyano-3-pyridinyl)oxy]-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]pyridine-3-carbonitrile;6-[[5-bromo-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]furo[3,2-b]pyridine;5-bromo-4-ethoxy-6-ethyl-N-pyrimidin-5-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine;5-bromo-6-ethyl-N,N-dimethyl-2-pyrimidin-5-yloxy-7H-pyrrolo[2,3-d]pyrimidin-4-amine;1-(5-bromo-6-ethyl-2-furo[3,2-b]pyridin-6-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine;pentakis(1,1,1-trifluoropropan-2-one) is sourced from PubChem (CID 161050430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).