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

C28H40N10O3S — CID 129270199

IUPAC1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone
SMILESCN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6CC5(CS(C)(=O)=O)CC5)cccn4n3)cn2)CC1
InChIInChI=1S/C28H40N10O3S/c1-33-10-12-34(13-11-33)25(39)18-36-15-21(14-29-36)30-27-31-26-24(4-3-9-38(26)32-27)35-16-22-5-6-23(17-35)37(22)19-28(7-8-28)20-42(2,40)41/h3-4,9,14-15,22-23H,5-8,10-13,16-20H2,1-2H3,(H,30,32)
InChIKeyCHQLLFJSFQVYBH-UHFFFAOYSA-N
MW596.76 g/mol
LogP0.92
Rot. Bonds9

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

1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone (PubChem CID 129270199) has the molecular formula C28H40N10O3S and a molecular weight of 596.76 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone
PubChem CID129270199
Molecular FormulaC28H40N10O3S
Molecular Weight596.76 g/mol
Exact Mass596.30
IUPAC Name1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone
SMILESCN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6CC5(CS(C)(=O)=O)CC5)cccn4n3)cn2)CC1
InChIInChI=1S/C28H40N10O3S/c1-33-10-12-34(13-11-33)25(39)18-36-15-21(14-29-36)30-27-31-26-24(4-3-9-38(26)32-27)35-16-22-5-6-23(17-35)37(22)19-28(7-8-28)20-42(2,40)41/h3-4,9,14-15,22-23H,5-8,10-13,16-20H2,1-2H3,(H,30,32)
InChIKeyCHQLLFJSFQVYBH-UHFFFAOYSA-N
XLogP0.92
TPSA124.21 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.76
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone?
The IUPAC name of 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone (CID 129270199) is 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone?
The canonical SMILES for 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone is CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6CC5(CS(C)(=O)=O)CC5)cccn4n3)cn2)CC1.
What is the InChIKey of 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone?
The InChIKey is CHQLLFJSFQVYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N10O3S/c1-33-10-12-34(13-11-33)25(39)18-36-15-21(14-29-36)30-27-31-26-24(4-3-9-38(26)32-27)35-16-22-5-6-23(17-35)37(22)19-28(7-8-28)20-42(2,40)41/h3-4,9,14-15,22-23H,5-8,10-13,16-20H2,1-2H3,(H,30,32).
What are the key properties of 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone?
1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone has a molecular weight of 596.76 g/mol, XLogP of 0.92, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone is sourced from PubChem (CID 129270199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).