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

C27H32N10O2S — CID 129269448

IUPAC1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-(thiophene-3-carbonyl)-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)N6C(=O)c5ccsc5)cccn4n3)cn2)CC1
InChIInChI=1S/C27H32N10O2S/c1-32-8-10-33(11-9-32)24(38)17-35-14-20(13-28-35)29-27-30-25-23(3-2-7-36(25)31-27)34-15-21-4-5-22(16-34)37(21)26(39)19-6-12-40-18-19/h2-3,6-7,12-14,18,21-22H,4-5,8-11,15-17H2,1H3,(H,29,31)
InChIKeyBANIXFJGKAIVMJ-UHFFFAOYSA-N
MW560.69 g/mol
LogP2.00
Rot. Bonds6

About 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-(thiophene-3-carbonyl)-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-(thiophene-3-carbonyl)-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 129269448) has the molecular formula C27H32N10O2S and a molecular weight of 560.69 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-(thiophene-3-carbonyl)-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-(thiophene-3-carbonyl)-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 CID129269448
Molecular FormulaC27H32N10O2S
Molecular Weight560.69 g/mol
Exact Mass560.24
IUPAC Name1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-(thiophene-3-carbonyl)-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)N6C(=O)c5ccsc5)cccn4n3)cn2)CC1
InChIInChI=1S/C27H32N10O2S/c1-32-8-10-33(11-9-32)24(38)17-35-14-20(13-28-35)29-27-30-25-23(3-2-7-36(25)31-27)34-15-21-4-5-22(16-34)37(21)26(39)19-6-12-40-18-19/h2-3,6-7,12-14,18,21-22H,4-5,8-11,15-17H2,1H3,(H,29,31)
InChIKeyBANIXFJGKAIVMJ-UHFFFAOYSA-N
XLogP2.00
TPSA107.14 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.69
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-(thiophene-3-carbonyl)-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-(thiophene-3-carbonyl)-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-(thiophene-3-carbonyl)-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 129269448) is 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-(thiophene-3-carbonyl)-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-(thiophene-3-carbonyl)-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-(thiophene-3-carbonyl)-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)N6C(=O)c5ccsc5)cccn4n3)cn2)CC1.
What is the InChIKey of 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-(thiophene-3-carbonyl)-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 BANIXFJGKAIVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N10O2S/c1-32-8-10-33(11-9-32)24(38)17-35-14-20(13-28-35)29-27-30-25-23(3-2-7-36(25)31-27)34-15-21-4-5-22(16-34)37(21)26(39)19-6-12-40-18-19/h2-3,6-7,12-14,18,21-22H,4-5,8-11,15-17H2,1H3,(H,29,31).
What are the key properties of 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-(thiophene-3-carbonyl)-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-(thiophene-3-carbonyl)-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 560.69 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-(thiophene-3-carbonyl)-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 129269448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).