1-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperazin-1-yl]-2-(3-methoxyazetidin-1-yl)ethanone

C28H36N8O2 — CID 138686218

IUPAC1-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperazin-1-yl]-2-(3-methoxyazetidin-1-yl)ethanone
SMILESCOC1CN(CC(=O)N2CCN(c3ccc4[nH]c(-c5cn6ncnc6c(C)c5C)c(C(C)C)c4n3)CC2)C1
InChIInChI=1S/C28H36N8O2/c1-17(2)25-26(21-14-36-28(29-16-30-36)19(4)18(21)3)31-22-6-7-23(32-27(22)25)34-8-10-35(11-9-34)24(37)15-33-12-20(13-33)38-5/h6-7,14,16-17,20,31H,8-13,15H2,1-5H3
InChIKeyAOBDNNDIIGQGTH-UHFFFAOYSA-N
MW516.65 g/mol
LogP2.99
Rot. Bonds6

About 1-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperazin-1-yl]-2-(3-methoxyazetidin-1-yl)ethanone

1-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperazin-1-yl]-2-(3-methoxyazetidin-1-yl)ethanone (PubChem CID 138686218) has the molecular formula C28H36N8O2 and a molecular weight of 516.65 g/mol. Its IUPAC name is 1-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperazin-1-yl]-2-(3-methoxyazetidin-1-yl)ethanone.

Molecular Properties

Compound Name1-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperazin-1-yl]-2-(3-methoxyazetidin-1-yl)ethanone
PubChem CID138686218
Molecular FormulaC28H36N8O2
Molecular Weight516.65 g/mol
Exact Mass516.30
IUPAC Name1-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperazin-1-yl]-2-(3-methoxyazetidin-1-yl)ethanone
SMILESCOC1CN(CC(=O)N2CCN(c3ccc4[nH]c(-c5cn6ncnc6c(C)c5C)c(C(C)C)c4n3)CC2)C1
InChIInChI=1S/C28H36N8O2/c1-17(2)25-26(21-14-36-28(29-16-30-36)19(4)18(21)3)31-22-6-7-23(32-27(22)25)34-8-10-35(11-9-34)24(37)15-33-12-20(13-33)38-5/h6-7,14,16-17,20,31H,8-13,15H2,1-5H3
InChIKeyAOBDNNDIIGQGTH-UHFFFAOYSA-N
XLogP2.99
TPSA94.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.65
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperazin-1-yl]-2-(3-methoxyazetidin-1-yl)ethanone with MolForge

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Related Compounds

1-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperazin-1-yl]-2-pyrrolidin-1-ylethanone
CID 138686405
1-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperazin-1-yl]-2-(1-oxa-6-azaspiro[3.3]heptan-6-yl)ethanone
CID 138725578
1-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperazin-1-yl]-2-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptan-6-yl)ethanone
CID 138686535
2-(3,3-dimethylmorpholin-4-yl)-1-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperazin-1-yl]ethanone
CID 138686783
6-[5-[4-(2-methoxyethyl)piperazin-1-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridine
CID 138725485
2-(dimethylamino)-1-[(2S)-4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2-methylpiperazin-1-yl]ethanone
CID 138686306
6-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridine
CID 138686249
6-[5-(3,5-dimethylpiperazin-1-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl]-7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridine
CID 138686960
1-[(2R)-4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-2-methylpiperazin-1-yl]-2-[methyl(propan-2-yl)amino]ethanone
CID 138686558
N-[2-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperazin-1-yl]ethyl]cyclopropanamine
CID 155226059
N-cyclobutyl-1-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperidin-4-amine
CID 138686272
3-(dimethylamino)-1-[(3S)-4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-methylpiperazin-1-yl]propan-1-one
CID 138686415

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperazin-1-yl]-2-(3-methoxyazetidin-1-yl)ethanone?
The IUPAC name of 1-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperazin-1-yl]-2-(3-methoxyazetidin-1-yl)ethanone (CID 138686218) is 1-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperazin-1-yl]-2-(3-methoxyazetidin-1-yl)ethanone.
What is the SMILES notation for 1-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperazin-1-yl]-2-(3-methoxyazetidin-1-yl)ethanone?
The canonical SMILES for 1-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperazin-1-yl]-2-(3-methoxyazetidin-1-yl)ethanone is COC1CN(CC(=O)N2CCN(c3ccc4[nH]c(-c5cn6ncnc6c(C)c5C)c(C(C)C)c4n3)CC2)C1.
What is the InChIKey of 1-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperazin-1-yl]-2-(3-methoxyazetidin-1-yl)ethanone?
The InChIKey is AOBDNNDIIGQGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N8O2/c1-17(2)25-26(21-14-36-28(29-16-30-36)19(4)18(21)3)31-22-6-7-23(32-27(22)25)34-8-10-35(11-9-34)24(37)15-33-12-20(13-33)38-5/h6-7,14,16-17,20,31H,8-13,15H2,1-5H3.
What are the key properties of 1-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperazin-1-yl]-2-(3-methoxyazetidin-1-yl)ethanone?
1-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperazin-1-yl]-2-(3-methoxyazetidin-1-yl)ethanone has a molecular weight of 516.65 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperazin-1-yl]-2-(3-methoxyazetidin-1-yl)ethanone is sourced from PubChem (CID 138686218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).