[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate

C17H18ClN7O3 — CID 7734654

About [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate

[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate (PubChem CID 7734654) has the molecular formula C17H18ClN7O3 and a molecular weight of 403.83 g/mol. Its IUPAC name is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate.

Molecular Properties

• Compound Name: [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
• PubChem CID: 7734654
• Molecular Formula: C17H18ClN7O3
• Molecular Weight: 403.83 g/mol
• Exact Mass: 403.12
• IUPAC Name: [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
• SMILES: Cc1nc2nc(N)nn2c(C)c1CCC(=O)OCC(=O)Nc1cccnc1Cl
• InChI: InChI=1S/C17H18ClN7O3/c1-9-11(10(2)25-17(21-9)23-16(19)24-25)5-6-14(27)28-8-13(26)22-12-4-3-7-20-15(12)18/h3-4,7H,5-6,8H2,1-2H3,(H2,19,24)(H,22,26)
• InChIKey: RFXVOCVETQOPIW-UHFFFAOYSA-N
• XLogP: 1.49
• TPSA: 137.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.83
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?

The IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate (CID 7734654) is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate.

What is the SMILES notation for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?

The canonical SMILES for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate is Cc1nc2nc(N)nn2c(C)c1CCC(=O)OCC(=O)Nc1cccnc1Cl.

What is the InChIKey of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?

The InChIKey is RFXVOCVETQOPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN7O3/c1-9-11(10(2)25-17(21-9)23-16(19)24-25)5-6-14(27)28-8-13(26)22-12-4-3-7-20-15(12)18/h3-4,7H,5-6,8H2,1-2H3,(H2,19,24)(H,22,26).

What are the key properties of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?

[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate has a molecular weight of 403.83 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate is sourced from PubChem (CID 7734654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).