2-[4-[[8-(8-benzylsulfonyl-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

C29H36N10O3S — CID 135356505

IUPAC2-[4-[[8-(8-benzylsulfonyl-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)N6S(=O)(=O)Cc5ccccc5)cccn4n3)cn2)CC1
InChIInChI=1S/C29H36N10O3S/c1-34-12-14-35(15-13-34)27(40)20-37-17-23(16-30-37)31-29-32-28-26(8-5-11-38(28)33-29)36-18-24-9-10-25(19-36)39(24)43(41,42)21-22-6-3-2-4-7-22/h2-8,11,16-17,24-25H,9-10,12-15,18-21H2,1H3,(H,31,33)
InChIKeyQZJJAKODRHWDAG-UHFFFAOYSA-N
MW604.74 g/mol
LogP1.63
Rot. Bonds8

About 2-[4-[[8-(8-benzylsulfonyl-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-benzylsulfonyl-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 135356505) has the molecular formula C29H36N10O3S and a molecular weight of 604.74 g/mol. Its IUPAC name is 2-[4-[[8-(8-benzylsulfonyl-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-benzylsulfonyl-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 CID135356505
Molecular FormulaC29H36N10O3S
Molecular Weight604.74 g/mol
Exact Mass604.27
IUPAC Name2-[4-[[8-(8-benzylsulfonyl-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)N6S(=O)(=O)Cc5ccccc5)cccn4n3)cn2)CC1
InChIInChI=1S/C29H36N10O3S/c1-34-12-14-35(15-13-34)27(40)20-37-17-23(16-30-37)31-29-32-28-26(8-5-11-38(28)33-29)36-18-24-9-10-25(19-36)39(24)43(41,42)21-22-6-3-2-4-7-22/h2-8,11,16-17,24-25H,9-10,12-15,18-21H2,1H3,(H,31,33)
InChIKeyQZJJAKODRHWDAG-UHFFFAOYSA-N
XLogP1.63
TPSA124.21 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.74
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-[4-[[8-(8-benzylsulfonyl-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-benzylsulfonyl-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-benzylsulfonyl-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 135356505) is 2-[4-[[8-(8-benzylsulfonyl-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-benzylsulfonyl-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-benzylsulfonyl-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)N6S(=O)(=O)Cc5ccccc5)cccn4n3)cn2)CC1.
What is the InChIKey of 2-[4-[[8-(8-benzylsulfonyl-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 QZJJAKODRHWDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N10O3S/c1-34-12-14-35(15-13-34)27(40)20-37-17-23(16-30-37)31-29-32-28-26(8-5-11-38(28)33-29)36-18-24-9-10-25(19-36)39(24)43(41,42)21-22-6-3-2-4-7-22/h2-8,11,16-17,24-25H,9-10,12-15,18-21H2,1H3,(H,31,33).
What are the key properties of 2-[4-[[8-(8-benzylsulfonyl-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-benzylsulfonyl-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 604.74 g/mol, XLogP of 1.63, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[8-(8-benzylsulfonyl-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 135356505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).