7-[[5-bromo-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-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-methyltriazolo[4,5-b]pyridin-6-amine;5-bromo-6-ethyl-2,4-dipyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidine;N-(5-bromo-6-ethyl-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-3-methyltriazolo[4,5-b]pyridin-6-amine;5-bromo-6-ethyl-2-pyridin-3-yloxy-4-pyrimidin-5-yloxy-7H-pyrrolo[2,3-d]pyrimidine;pentakis(1,1,1-trifluoropropan-2-one)

C101H93Br5F15N35O11S — CID 161485963

About 7-[[5-bromo-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-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-methyltriazolo[4,5-b]pyridin-6-amine;5-bromo-6-ethyl-2,4-dipyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidine;N-(5-bromo-6-ethyl-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-3-methyltriazolo[4,5-b]pyridin-6-amine;5-bromo-6-ethyl-2-pyridin-3-yloxy-4-pyrimidin-5-yloxy-7H-pyrrolo[2,3-d]pyrimidine;pentakis(1,1,1-trifluoropropan-2-one)

7-[[5-bromo-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-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-methyltriazolo[4,5-b]pyridin-6-amine;5-bromo-6-ethyl-2,4-dipyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidine;N-(5-bromo-6-ethyl-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-3-methyltriazolo[4,5-b]pyridin-6-amine;5-bromo-6-ethyl-2-pyridin-3-yloxy-4-pyrimidin-5-yloxy-7H-pyrrolo[2,3-d]pyrimidine;pentakis(1,1,1-trifluoropropan-2-one) (PubChem CID 161485963) has the molecular formula C101H93Br5F15N35O11S and a molecular weight of 2689.65 g/mol. Its IUPAC name is 7-[[5-bromo-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-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-methyltriazolo[4,5-b]pyridin-6-amine;5-bromo-6-ethyl-2,4-dipyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidine;N-(5-bromo-6-ethyl-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-3-methyltriazolo[4,5-b]pyridin-6-amine;5-bromo-6-ethyl-2-pyridin-3-yloxy-4-pyrimidin-5-yloxy-7H-pyrrolo[2,3-d]pyrimidine;pentakis(1,1,1-trifluoropropan-2-one).

Molecular Properties

• Compound Name: 7-[[5-bromo-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-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-methyltriazolo[4,5-b]pyridin-6-amine;5-bromo-6-ethyl-2,4-dipyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidine;N-(5-bromo-6-ethyl-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-3-methyltriazolo[4,5-b]pyridin-6-amine;5-bromo-6-ethyl-2-pyridin-3-yloxy-4-pyrimidin-5-yloxy-7H-pyrrolo[2,3-d]pyrimidine;pentakis(1,1,1-trifluoropropan-2-one)
• PubChem CID: 161485963
• Molecular Formula: C101H93Br5F15N35O11S
• Molecular Weight: 2689.65 g/mol
• Exact Mass: 2683.32
• IUPAC Name: 7-[[5-bromo-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-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-methyltriazolo[4,5-b]pyridin-6-amine;5-bromo-6-ethyl-2,4-dipyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidine;N-(5-bromo-6-ethyl-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-3-methyltriazolo[4,5-b]pyridin-6-amine;5-bromo-6-ethyl-2-pyridin-3-yloxy-4-pyrimidin-5-yloxy-7H-pyrrolo[2,3-d]pyrimidine;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(Nc2cnc3c(c2)nnn3C)nc2[nH]c(CC)c(Br)c12.CCc1[nH]c2nc(Nc3cnc4c(c3)nnn4C)nc(OC)c2c1Br.CCc1[nH]c2nc(Oc3cccnc3)nc(Oc3cccnc3)c2c1Br.CCc1[nH]c2nc(Oc3cccnc3)nc(Oc3cncnc3)c2c1Br.CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC4CNC4C3)c2c1Br
• InChI: InChI=1S/C20H19BrN8S.C18H14BrN5O2.C17H13BrN6O2.C16H17BrN8O.C15H15BrN8O.5C3H3F3O/c1-2-12-16(21)15-18(26-12)27-20(28-19(15)29-8-10-6-24-14(10)9-29)30-11-5-13-17(25-7-11)23-4-3-22-13;1-2-13-15(19)14-16(22-13)23-18(26-12-6-4-8-21-10-12)24-17(14)25-11-5-3-7-20-9-11;1-2-12-14(18)13-15(22-12)23-17(26-10-4-3-5-19-6-10)24-16(13)25-11-7-20-9-21-8-11;1-4-9-12(17)11-13(20-9)21-16(22-15(11)26-5-2)19-8-6-10-14(18-7-8)25(3)24-23-10;1-4-8-11(16)10-12(19-8)20-15(21-14(10)25-3)18-7-5-9-13(17-6-7)24(2)23-22-9;5*1-2(7)3(4,5)6/h3-5,7,10,14,24H,2,6,8-9H2,1H3,(H,26,27,28);3-10H,2H2,1H3,(H,22,23,24);3-9H,2H2,1H3,(H,22,23,24);6-7H,4-5H2,1-3H3,(H2,19,20,21,22);5-6H,4H2,1-3H3,(H2,18,19,20,21);5*1H3
• InChIKey: WEZCEPBGHVHHMT-UHFFFAOYSA-N
• XLogP: 23.39
• TPSA: 578.23 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 42
• Rotatable Bonds: 23
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2689.65
LogP ≤ 5	23.39
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	42

Frequently Asked Questions

What is the IUPAC name of 7-[[5-bromo-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-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-methyltriazolo[4,5-b]pyridin-6-amine;5-bromo-6-ethyl-2,4-dipyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidine;N-(5-bromo-6-ethyl-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-3-methyltriazolo[4,5-b]pyridin-6-amine;5-bromo-6-ethyl-2-pyridin-3-yloxy-4-pyrimidin-5-yloxy-7H-pyrrolo[2,3-d]pyrimidine;pentakis(1,1,1-trifluoropropan-2-one)?

The IUPAC name of 7-[[5-bromo-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-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-methyltriazolo[4,5-b]pyridin-6-amine;5-bromo-6-ethyl-2,4-dipyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidine;N-(5-bromo-6-ethyl-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-3-methyltriazolo[4,5-b]pyridin-6-amine;5-bromo-6-ethyl-2-pyridin-3-yloxy-4-pyrimidin-5-yloxy-7H-pyrrolo[2,3-d]pyrimidine;pentakis(1,1,1-trifluoropropan-2-one) (CID 161485963) is 7-[[5-bromo-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-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-methyltriazolo[4,5-b]pyridin-6-amine;5-bromo-6-ethyl-2,4-dipyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidine;N-(5-bromo-6-ethyl-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-3-methyltriazolo[4,5-b]pyridin-6-amine;5-bromo-6-ethyl-2-pyridin-3-yloxy-4-pyrimidin-5-yloxy-7H-pyrrolo[2,3-d]pyrimidine;pentakis(1,1,1-trifluoropropan-2-one).

What is the SMILES notation for 7-[[5-bromo-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-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-methyltriazolo[4,5-b]pyridin-6-amine;5-bromo-6-ethyl-2,4-dipyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidine;N-(5-bromo-6-ethyl-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-3-methyltriazolo[4,5-b]pyridin-6-amine;5-bromo-6-ethyl-2-pyridin-3-yloxy-4-pyrimidin-5-yloxy-7H-pyrrolo[2,3-d]pyrimidine;pentakis(1,1,1-trifluoropropan-2-one)?

The canonical SMILES for 7-[[5-bromo-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-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-methyltriazolo[4,5-b]pyridin-6-amine;5-bromo-6-ethyl-2,4-dipyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidine;N-(5-bromo-6-ethyl-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-3-methyltriazolo[4,5-b]pyridin-6-amine;5-bromo-6-ethyl-2-pyridin-3-yloxy-4-pyrimidin-5-yloxy-7H-pyrrolo[2,3-d]pyrimidine;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(Nc2cnc3c(c2)nnn3C)nc2[nH]c(CC)c(Br)c12.CCc1[nH]c2nc(Nc3cnc4c(c3)nnn4C)nc(OC)c2c1Br.CCc1[nH]c2nc(Oc3cccnc3)nc(Oc3cccnc3)c2c1Br.CCc1[nH]c2nc(Oc3cccnc3)nc(Oc3cncnc3)c2c1Br.CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC4CNC4C3)c2c1Br.

What is the InChIKey of 7-[[5-bromo-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-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-methyltriazolo[4,5-b]pyridin-6-amine;5-bromo-6-ethyl-2,4-dipyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidine;N-(5-bromo-6-ethyl-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-3-methyltriazolo[4,5-b]pyridin-6-amine;5-bromo-6-ethyl-2-pyridin-3-yloxy-4-pyrimidin-5-yloxy-7H-pyrrolo[2,3-d]pyrimidine;pentakis(1,1,1-trifluoropropan-2-one)?

The InChIKey is WEZCEPBGHVHHMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN8S.C18H14BrN5O2.C17H13BrN6O2.C16H17BrN8O.C15H15BrN8O.5C3H3F3O/c1-2-12-16(21)15-18(26-12)27-20(28-19(15)29-8-10-6-24-14(10)9-29)30-11-5-13-17(25-7-11)23-4-3-22-13;1-2-13-15(19)14-16(22-13)23-18(26-12-6-4-8-21-10-12)24-17(14)25-11-5-3-7-20-9-11;1-2-12-14(18)13-15(22-12)23-17(26-10-4-3-5-19-6-10)24-16(13)25-11-7-20-9-21-8-11;1-4-9-12(17)11-13(20-9)21-16(22-15(11)26-5-2)19-8-6-10-14(18-7-8)25(3)24-23-10;1-4-8-11(16)10-12(19-8)20-15(21-14(10)25-3)18-7-5-9-13(17-6-7)24(2)23-22-9;5*1-2(7)3(4,5)6/h3-5,7,10,14,24H,2,6,8-9H2,1H3,(H,26,27,28);3-10H,2H2,1H3,(H,22,23,24);3-9H,2H2,1H3,(H,22,23,24);6-7H,4-5H2,1-3H3,(H2,19,20,21,22);5-6H,4H2,1-3H3,(H2,18,19,20,21);5*1H3.

What are the key properties of 7-[[5-bromo-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-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-methyltriazolo[4,5-b]pyridin-6-amine;5-bromo-6-ethyl-2,4-dipyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidine;N-(5-bromo-6-ethyl-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-3-methyltriazolo[4,5-b]pyridin-6-amine;5-bromo-6-ethyl-2-pyridin-3-yloxy-4-pyrimidin-5-yloxy-7H-pyrrolo[2,3-d]pyrimidine;pentakis(1,1,1-trifluoropropan-2-one)?

7-[[5-bromo-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-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-methyltriazolo[4,5-b]pyridin-6-amine;5-bromo-6-ethyl-2,4-dipyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidine;N-(5-bromo-6-ethyl-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-3-methyltriazolo[4,5-b]pyridin-6-amine;5-bromo-6-ethyl-2-pyridin-3-yloxy-4-pyrimidin-5-yloxy-7H-pyrrolo[2,3-d]pyrimidine;pentakis(1,1,1-trifluoropropan-2-one) has a molecular weight of 2689.65 g/mol, XLogP of 23.39, 23 rotatable bonds, 8 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[5-bromo-4-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-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-methyltriazolo[4,5-b]pyridin-6-amine;5-bromo-6-ethyl-2,4-dipyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidine;N-(5-bromo-6-ethyl-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-3-methyltriazolo[4,5-b]pyridin-6-amine;5-bromo-6-ethyl-2-pyridin-3-yloxy-4-pyrimidin-5-yloxy-7H-pyrrolo[2,3-d]pyrimidine;pentakis(1,1,1-trifluoropropan-2-one) is sourced from PubChem (CID 161485963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).