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

IUPAC2,2-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
SMILESCc1c[nH]c2cccc(CNc3cnc4ccc(N5CCC(Oc6cc7ccc(CNc8cnc9ccc(NCC(C)(C)CO)nc9n8)cc7[nH]6)CC5)nc4n3)c12
InChIInChI=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)
InChIKeySRPOBKYMCIZMIQ-UHFFFAOYSA-N
MW762.92 g/mol
LogP7.34
Rot. Bonds13

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 Name2,2-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 CID177177094
Molecular FormulaC43H46N12O2
Molecular Weight762.92 g/mol
Exact Mass762.39
IUPAC Name2,2-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
SMILESCc1c[nH]c2cccc(CNc3cnc4ccc(N5CCC(Oc6cc7ccc(CNc8cnc9ccc(NCC(C)(C)CO)nc9n8)cc7[nH]6)CC5)nc4n3)c12
InChIInChI=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)
InChIKeySRPOBKYMCIZMIQ-UHFFFAOYSA-N
XLogP7.34
TPSA177.71 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500762.92
LogP ≤ 57.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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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).