2,2-dimethyl-3-[[3-[[2-[1-[3-[(3-methyl-1H-indol-4-yl)methylamino]pyrido[2,3-b]pyrazin-6-yl]piperidin-4-yl]oxy-1H-indol-6-yl]methylamino]pyrido[2,3-b]pyrazin-6-yl]amino]propan-1-ol

C₄₃H₄₆N₁₂O₂ — CID 177177094

About 2,2-dimethyl-3-[[3-[[2-[1-[3-[(3-methyl-1H-indol-4-yl)methylamino]pyrido[2,3-b]pyrazin-6-yl]piperidin-4-yl]oxy-1H-indol-6-yl]methylamino]pyrido[2,3-b]pyrazin-6-yl]amino]propan-1-ol

2,2-dimethyl-3-[[3-[[2-[1-[3-[(3-methyl-1H-indol-4-yl)methylamino]pyrido[2,3-b]pyrazin-6-yl]piperidin-4-yl]oxy-1H-indol-6-yl]methylamino]pyrido[2,3-b]pyrazin-6-yl]amino]propan-1-ol (PubChem CID 177177094) has the molecular formula C₄₃H₄₆N₁₂O₂ and a molecular weight of 762.92 g/mol. Its IUPAC name is 2,2-dimethyl-3-[[3-[[2-[1-[3-[(3-methyl-1H-indol-4-yl)methylamino]pyrido[2,3-b]pyrazin-6-yl]piperidin-4-yl]oxy-1H-indol-6-yl]methylamino]pyrido[2,3-b]pyrazin-6-yl]amino]propan-1-ol.

Molecular Properties

• Compound Name: 2,2-dimethyl-3-[[3-[[2-[1-[3-[(3-methyl-1H-indol-4-yl)methylamino]pyrido[2,3-b]pyrazin-6-yl]piperidin-4-yl]oxy-1H-indol-6-yl]methylamino]pyrido[2,3-b]pyrazin-6-yl]amino]propan-1-ol
• PubChem CID: 177177094
• Molecular Formula: C₄₃H₄₆N₁₂O₂
• Molecular Weight: 762.92 g/mol
• Exact Mass: 762.39
• IUPAC Name: 2,2-dimethyl-3-[[3-[[2-[1-[3-[(3-methyl-1H-indol-4-yl)methylamino]pyrido[2,3-b]pyrazin-6-yl]piperidin-4-yl]oxy-1H-indol-6-yl]methylamino]pyrido[2,3-b]pyrazin-6-yl]amino]propan-1-ol
• SMILES: Cc1c[nH]c2cccc(CNc3cnc4ccc(N5CCC(Oc6cc7ccc(CNc8cnc9ccc(NCC(C)(C)CO)nc9n8)cc7[nH]6)CC5)nc4n3)c12
• InChI: InChI=1S/C43H46N12O2/c1-26-19-44-31-6-4-5-29(40(26)31)21-48-37-23-46-33-10-12-38(54-42(33)53-37)55-15-13-30(14-16-55)57-39-18-28-8-7-27(17-34(28)50-39)20-47-36-22-45-32-9-11-35(51-41(32)52-36)49-24-43(2,3)25-56/h4-12,17-19,22-23,30,44,50,56H,13-16,20-21,24-25H2,1-3H3,(H,48,53,54)(H2,47,49,51,52)
• InChIKey: SRPOBKYMCIZMIQ-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 177.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	762.92
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[[3-[[2-[1-[3-[(3-methyl-1H-indol-4-yl)methylamino]pyrido[2,3-b]pyrazin-6-yl]piperidin-4-yl]oxy-1H-indol-6-yl]methylamino]pyrido[2,3-b]pyrazin-6-yl]amino]propan-1-ol?

The IUPAC name of 2,2-dimethyl-3-[[3-[[2-[1-[3-[(3-methyl-1H-indol-4-yl)methylamino]pyrido[2,3-b]pyrazin-6-yl]piperidin-4-yl]oxy-1H-indol-6-yl]methylamino]pyrido[2,3-b]pyrazin-6-yl]amino]propan-1-ol (CID 177177094) is 2,2-dimethyl-3-[[3-[[2-[1-[3-[(3-methyl-1H-indol-4-yl)methylamino]pyrido[2,3-b]pyrazin-6-yl]piperidin-4-yl]oxy-1H-indol-6-yl]methylamino]pyrido[2,3-b]pyrazin-6-yl]amino]propan-1-ol.

What is the SMILES notation for 2,2-dimethyl-3-[[3-[[2-[1-[3-[(3-methyl-1H-indol-4-yl)methylamino]pyrido[2,3-b]pyrazin-6-yl]piperidin-4-yl]oxy-1H-indol-6-yl]methylamino]pyrido[2,3-b]pyrazin-6-yl]amino]propan-1-ol?

The canonical SMILES for 2,2-dimethyl-3-[[3-[[2-[1-[3-[(3-methyl-1H-indol-4-yl)methylamino]pyrido[2,3-b]pyrazin-6-yl]piperidin-4-yl]oxy-1H-indol-6-yl]methylamino]pyrido[2,3-b]pyrazin-6-yl]amino]propan-1-ol is Cc1c[nH]c2cccc(CNc3cnc4ccc(N5CCC(Oc6cc7ccc(CNc8cnc9ccc(NCC(C)(C)CO)nc9n8)cc7[nH]6)CC5)nc4n3)c12.

What is the InChIKey of 2,2-dimethyl-3-[[3-[[2-[1-[3-[(3-methyl-1H-indol-4-yl)methylamino]pyrido[2,3-b]pyrazin-6-yl]piperidin-4-yl]oxy-1H-indol-6-yl]methylamino]pyrido[2,3-b]pyrazin-6-yl]amino]propan-1-ol?

The InChIKey is SRPOBKYMCIZMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46N12O2/c1-26-19-44-31-6-4-5-29(40(26)31)21-48-37-23-46-33-10-12-38(54-42(33)53-37)55-15-13-30(14-16-55)57-39-18-28-8-7-27(17-34(28)50-39)20-47-36-22-45-32-9-11-35(51-41(32)52-36)49-24-43(2,3)25-56/h4-12,17-19,22-23,30,44,50,56H,13-16,20-21,24-25H2,1-3H3,(H,48,53,54)(H2,47,49,51,52).

What are the key properties of 2,2-dimethyl-3-[[3-[[2-[1-[3-[(3-methyl-1H-indol-4-yl)methylamino]pyrido[2,3-b]pyrazin-6-yl]piperidin-4-yl]oxy-1H-indol-6-yl]methylamino]pyrido[2,3-b]pyrazin-6-yl]amino]propan-1-ol?

2,2-dimethyl-3-[[3-[[2-[1-[3-[(3-methyl-1H-indol-4-yl)methylamino]pyrido[2,3-b]pyrazin-6-yl]piperidin-4-yl]oxy-1H-indol-6-yl]methylamino]pyrido[2,3-b]pyrazin-6-yl]amino]propan-1-ol has a molecular weight of 762.92 g/mol, XLogP of 7.34, 13 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethyl-3-[[3-[[2-[1-[3-[(3-methyl-1H-indol-4-yl)methylamino]pyrido[2,3-b]pyrazin-6-yl]piperidin-4-yl]oxy-1H-indol-6-yl]methylamino]pyrido[2,3-b]pyrazin-6-yl]amino]propan-1-ol is sourced from PubChem (CID 177177094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 177177094 — identifiers, structure, computed properties (public domain)

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