2-[4-[[8-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone

C29H36N10O — CID 129270215

IUPAC2-[4-[[8-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6Cc5ccccc5)cccn4n3)cn2)CC1
InChIInChI=1S/C29H36N10O/c1-34-12-14-35(15-13-34)27(40)21-37-18-23(16-30-37)31-29-32-28-26(8-5-11-39(28)33-29)36-19-24-9-10-25(20-36)38(24)17-22-6-3-2-4-7-22/h2-8,11,16,18,24-25H,9-10,12-15,17,19-21H2,1H3,(H,31,33)
InChIKeyUGSVYOZDCYIXPX-UHFFFAOYSA-N
MW540.68 g/mol
LogP2.30
Rot. Bonds7

About 2-[4-[[8-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone

2-[4-[[8-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 129270215) has the molecular formula C29H36N10O and a molecular weight of 540.68 g/mol. Its IUPAC name is 2-[4-[[8-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-[[8-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID129270215
Molecular FormulaC29H36N10O
Molecular Weight540.68 g/mol
Exact Mass540.31
IUPAC Name2-[4-[[8-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6Cc5ccccc5)cccn4n3)cn2)CC1
InChIInChI=1S/C29H36N10O/c1-34-12-14-35(15-13-34)27(40)21-37-18-23(16-30-37)31-29-32-28-26(8-5-11-39(28)33-29)36-19-24-9-10-25(20-36)38(24)17-22-6-3-2-4-7-22/h2-8,11,16,18,24-25H,9-10,12-15,17,19-21H2,1H3,(H,31,33)
InChIKeyUGSVYOZDCYIXPX-UHFFFAOYSA-N
XLogP2.30
TPSA90.07 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.68
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[[8-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[8-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[4-[[8-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone (CID 129270215) is 2-[4-[[8-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[4-[[8-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[4-[[8-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6Cc5ccccc5)cccn4n3)cn2)CC1.
What is the InChIKey of 2-[4-[[8-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is UGSVYOZDCYIXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N10O/c1-34-12-14-35(15-13-34)27(40)21-37-18-23(16-30-37)31-29-32-28-26(8-5-11-39(28)33-29)36-19-24-9-10-25(20-36)38(24)17-22-6-3-2-4-7-22/h2-8,11,16,18,24-25H,9-10,12-15,17,19-21H2,1H3,(H,31,33).
What are the key properties of 2-[4-[[8-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone?
2-[4-[[8-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 540.68 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[8-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 129270215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).