1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-(thiophene-2-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 129270209

IUPAC1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-(thiophene-2-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)c5cccs5)cccn4n3)cn2)CC1
InChIInChI=1S/C27H32N10O2S/c1-32-9-11-33(12-10-32)24(38)18-35-15-19(14-28-35)29-27-30-25-22(4-2-8-36(25)31-27)34-16-20-6-7-21(17-34)37(20)26(39)23-5-3-13-40-23/h2-5,8,13-15,20-21H,6-7,9-12,16-18H2,1H3,(H,29,31)
InChIKeyGSYDXJRRPBDCCU-UHFFFAOYSA-N
MW560.69 g/mol
LogP2.00
Rot. Bonds6

About 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-(thiophene-2-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-2-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 129270209) 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-2-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-2-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 CID129270209
Molecular FormulaC27H32N10O2S
Molecular Weight560.69 g/mol
Exact Mass560.24
IUPAC Name1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-(thiophene-2-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)c5cccs5)cccn4n3)cn2)CC1
InChIInChI=1S/C27H32N10O2S/c1-32-9-11-33(12-10-32)24(38)18-35-15-19(14-28-35)29-27-30-25-22(4-2-8-36(25)31-27)34-16-20-6-7-21(17-34)37(20)26(39)23-5-3-13-40-23/h2-5,8,13-15,20-21H,6-7,9-12,16-18H2,1H3,(H,29,31)
InChIKeyGSYDXJRRPBDCCU-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-2-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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-(thiophene-2-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-2-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 129270209) is 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-(thiophene-2-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-2-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-2-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)c5cccs5)cccn4n3)cn2)CC1.
What is the InChIKey of 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-(thiophene-2-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 GSYDXJRRPBDCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N10O2S/c1-32-9-11-33(12-10-32)24(38)18-35-15-19(14-28-35)29-27-30-25-22(4-2-8-36(25)31-27)34-16-20-6-7-21(17-34)37(20)26(39)23-5-3-13-40-23/h2-5,8,13-15,20-21H,6-7,9-12,16-18H2,1H3,(H,29,31).
What are the key properties of 1-(4-methylpiperazin-1-yl)-2-[4-[[8-[8-(thiophene-2-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-2-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-2-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 129270209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).