2-methyl-1-[4-[3-[[8-(4-methylsulfinylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol

C27H32N6O2S — CID 91158260

IUPAC2-methyl-1-[4-[3-[[8-(4-methylsulfinylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol
SMILESCS(=O)c1ccc(-c2cccn3nc(Nc4cccc(N5CCN(CC(C)(C)O)CC5)c4)nc23)cc1
InChIInChI=1S/C27H32N6O2S/c1-27(2,34)19-31-14-16-32(17-15-31)22-7-4-6-21(18-22)28-26-29-25-24(8-5-13-33(25)30-26)20-9-11-23(12-10-20)36(3)35/h4-13,18,34H,14-17,19H2,1-3H3,(H,28,30)
InChIKeyCQMUDYPMWIGXAG-UHFFFAOYSA-N
MW504.66 g/mol
LogP3.77
Rot. Bonds7

About 2-methyl-1-[4-[3-[[8-(4-methylsulfinylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol

2-methyl-1-[4-[3-[[8-(4-methylsulfinylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol (PubChem CID 91158260) has the molecular formula C27H32N6O2S and a molecular weight of 504.66 g/mol. Its IUPAC name is 2-methyl-1-[4-[3-[[8-(4-methylsulfinylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name2-methyl-1-[4-[3-[[8-(4-methylsulfinylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol
PubChem CID91158260
Molecular FormulaC27H32N6O2S
Molecular Weight504.66 g/mol
Exact Mass504.23
IUPAC Name2-methyl-1-[4-[3-[[8-(4-methylsulfinylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol
SMILESCS(=O)c1ccc(-c2cccn3nc(Nc4cccc(N5CCN(CC(C)(C)O)CC5)c4)nc23)cc1
InChIInChI=1S/C27H32N6O2S/c1-27(2,34)19-31-14-16-32(17-15-31)22-7-4-6-21(18-22)28-26-29-25-24(8-5-13-33(25)30-26)20-9-11-23(12-10-20)36(3)35/h4-13,18,34H,14-17,19H2,1-3H3,(H,28,30)
InChIKeyCQMUDYPMWIGXAG-UHFFFAOYSA-N
XLogP3.77
TPSA86.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.66
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-methyl-1-[4-[3-[[8-(4-methylsulfinylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-[3-[[8-(4-methylsulfinylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol?
The IUPAC name of 2-methyl-1-[4-[3-[[8-(4-methylsulfinylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol (CID 91158260) is 2-methyl-1-[4-[3-[[8-(4-methylsulfinylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol.
What is the SMILES notation for 2-methyl-1-[4-[3-[[8-(4-methylsulfinylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol?
The canonical SMILES for 2-methyl-1-[4-[3-[[8-(4-methylsulfinylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol is CS(=O)c1ccc(-c2cccn3nc(Nc4cccc(N5CCN(CC(C)(C)O)CC5)c4)nc23)cc1.
What is the InChIKey of 2-methyl-1-[4-[3-[[8-(4-methylsulfinylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol?
The InChIKey is CQMUDYPMWIGXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O2S/c1-27(2,34)19-31-14-16-32(17-15-31)22-7-4-6-21(18-22)28-26-29-25-24(8-5-13-33(25)30-26)20-9-11-23(12-10-20)36(3)35/h4-13,18,34H,14-17,19H2,1-3H3,(H,28,30).
What are the key properties of 2-methyl-1-[4-[3-[[8-(4-methylsulfinylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol?
2-methyl-1-[4-[3-[[8-(4-methylsulfinylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol has a molecular weight of 504.66 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-[3-[[8-(4-methylsulfinylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 91158260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).