6-[4-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]pyridine-2-carboxylic acid

C24H28N10O3 — CID 169210671

IUPAC6-[4-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]pyridine-2-carboxylic acid
SMILESNc1nc(N2CCC[C@@H](CN3CCN(c4cccc(C(=O)O)n4)CC3)C2)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C24H28N10O3/c25-22-28-23(29-24-27-20(30-34(22)24)18-6-3-13-37-18)33-8-2-4-16(15-33)14-31-9-11-32(12-10-31)19-7-1-5-17(26-19)21(35)36/h1,3,5-7,13,16H,2,4,8-12,14-15H2,(H,35,36)(H2,25,27,28,29,30)/t16-/m0/s1
InChIKeyTULPCLMSIANLQI-INIZCTEOSA-N
MW504.56 g/mol
LogP1.49
Rot. Bonds6

About 6-[4-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]pyridine-2-carboxylic acid

6-[4-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]pyridine-2-carboxylic acid (PubChem CID 169210671) has the molecular formula C24H28N10O3 and a molecular weight of 504.56 g/mol. Its IUPAC name is 6-[4-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[4-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]pyridine-2-carboxylic acid
PubChem CID169210671
Molecular FormulaC24H28N10O3
Molecular Weight504.56 g/mol
Exact Mass504.23
IUPAC Name6-[4-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]pyridine-2-carboxylic acid
SMILESNc1nc(N2CCC[C@@H](CN3CCN(c4cccc(C(=O)O)n4)CC3)C2)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C24H28N10O3/c25-22-28-23(29-24-27-20(30-34(22)24)18-6-3-13-37-18)33-8-2-4-16(15-33)14-31-9-11-32(12-10-31)19-7-1-5-17(26-19)21(35)36/h1,3,5-7,13,16H,2,4,8-12,14-15H2,(H,35,36)(H2,25,27,28,29,30)/t16-/m0/s1
InChIKeyTULPCLMSIANLQI-INIZCTEOSA-N
XLogP1.49
TPSA155.04 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.56
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 6-[4-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]pyridine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[4-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]pyridine-2-carboxylic acid (CID 169210671) is 6-[4-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[4-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[4-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]pyridine-2-carboxylic acid is Nc1nc(N2CCC[C@@H](CN3CCN(c4cccc(C(=O)O)n4)CC3)C2)nc2nc(-c3ccco3)nn12.
What is the InChIKey of 6-[4-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]pyridine-2-carboxylic acid?
The InChIKey is TULPCLMSIANLQI-INIZCTEOSA-N. The full InChI is InChI=1S/C24H28N10O3/c25-22-28-23(29-24-27-20(30-34(22)24)18-6-3-13-37-18)33-8-2-4-16(15-33)14-31-9-11-32(12-10-31)19-7-1-5-17(26-19)21(35)36/h1,3,5-7,13,16H,2,4,8-12,14-15H2,(H,35,36)(H2,25,27,28,29,30)/t16-/m0/s1.
What are the key properties of 6-[4-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]pyridine-2-carboxylic acid?
6-[4-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]pyridine-2-carboxylic acid has a molecular weight of 504.56 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[(3S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]piperidin-3-yl]methyl]piperazin-1-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 169210671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).