3-(1-hydroxy-2-methylpropyl)-N-[3-[(5-methyl-2-pyridinyl)amino]propyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

C20H26N6O2 — CID 162636405

IUPAC3-(1-hydroxy-2-methylpropyl)-N-[3-[(5-methyl-2-pyridinyl)amino]propyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
SMILESCc1ccc(NCCCNC(=O)c2ccc3nnc(C(O)C(C)C)n3c2)nc1
InChIInChI=1S/C20H26N6O2/c1-13(2)18(27)19-25-24-17-8-6-15(12-26(17)19)20(28)22-10-4-9-21-16-7-5-14(3)11-23-16/h5-8,11-13,18,27H,4,9-10H2,1-3H3,(H,21,23)(H,22,28)
InChIKeyJJKWHFRLTHPMQF-UHFFFAOYSA-N
MW382.47 g/mol
LogP2.35
Rot. Bonds8

About 3-(1-hydroxy-2-methylpropyl)-N-[3-[(5-methyl-2-pyridinyl)amino]propyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

3-(1-hydroxy-2-methylpropyl)-N-[3-[(5-methyl-2-pyridinyl)amino]propyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide (PubChem CID 162636405) has the molecular formula C20H26N6O2 and a molecular weight of 382.47 g/mol. Its IUPAC name is 3-(1-hydroxy-2-methylpropyl)-N-[3-[(5-methyl-2-pyridinyl)amino]propyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide.

Molecular Properties

Compound Name3-(1-hydroxy-2-methylpropyl)-N-[3-[(5-methyl-2-pyridinyl)amino]propyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
PubChem CID162636405
Molecular FormulaC20H26N6O2
Molecular Weight382.47 g/mol
Exact Mass382.21
IUPAC Name3-(1-hydroxy-2-methylpropyl)-N-[3-[(5-methyl-2-pyridinyl)amino]propyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
SMILESCc1ccc(NCCCNC(=O)c2ccc3nnc(C(O)C(C)C)n3c2)nc1
InChIInChI=1S/C20H26N6O2/c1-13(2)18(27)19-25-24-17-8-6-15(12-26(17)19)20(28)22-10-4-9-21-16-7-5-14(3)11-23-16/h5-8,11-13,18,27H,4,9-10H2,1-3H3,(H,21,23)(H,22,28)
InChIKeyJJKWHFRLTHPMQF-UHFFFAOYSA-N
XLogP2.35
TPSA104.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxy-2-methylpropyl)-N-[3-[(5-methyl-2-pyridinyl)amino]propyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
The IUPAC name of 3-(1-hydroxy-2-methylpropyl)-N-[3-[(5-methyl-2-pyridinyl)amino]propyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide (CID 162636405) is 3-(1-hydroxy-2-methylpropyl)-N-[3-[(5-methyl-2-pyridinyl)amino]propyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide.
What is the SMILES notation for 3-(1-hydroxy-2-methylpropyl)-N-[3-[(5-methyl-2-pyridinyl)amino]propyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
The canonical SMILES for 3-(1-hydroxy-2-methylpropyl)-N-[3-[(5-methyl-2-pyridinyl)amino]propyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide is Cc1ccc(NCCCNC(=O)c2ccc3nnc(C(O)C(C)C)n3c2)nc1.
What is the InChIKey of 3-(1-hydroxy-2-methylpropyl)-N-[3-[(5-methyl-2-pyridinyl)amino]propyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
The InChIKey is JJKWHFRLTHPMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O2/c1-13(2)18(27)19-25-24-17-8-6-15(12-26(17)19)20(28)22-10-4-9-21-16-7-5-14(3)11-23-16/h5-8,11-13,18,27H,4,9-10H2,1-3H3,(H,21,23)(H,22,28).
What are the key properties of 3-(1-hydroxy-2-methylpropyl)-N-[3-[(5-methyl-2-pyridinyl)amino]propyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
3-(1-hydroxy-2-methylpropyl)-N-[3-[(5-methyl-2-pyridinyl)amino]propyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide has a molecular weight of 382.47 g/mol, XLogP of 2.35, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxy-2-methylpropyl)-N-[3-[(5-methyl-2-pyridinyl)amino]propyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide is sourced from PubChem (CID 162636405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).