2-[(2S)-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholine-4-carbonyl]naphthalene-1-carbaldehyde

C22H19N5O3 — CID 139462748

About 2-[(2S)-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholine-4-carbonyl]naphthalene-1-carbaldehyde

2-[(2S)-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholine-4-carbonyl]naphthalene-1-carbaldehyde (PubChem CID 139462748) has the molecular formula C22H19N5O3 and a molecular weight of 401.43 g/mol. Its IUPAC name is 2-[(2S)-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholine-4-carbonyl]naphthalene-1-carbaldehyde.

Molecular Properties

• Compound Name: 2-[(2S)-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholine-4-carbonyl]naphthalene-1-carbaldehyde
• PubChem CID: 139462748
• Molecular Formula: C22H19N5O3
• Molecular Weight: 401.43 g/mol
• Exact Mass: 401.15
• IUPAC Name: 2-[(2S)-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholine-4-carbonyl]naphthalene-1-carbaldehyde
• SMILES: Cc1cc([C@@H]2CN(C(=O)c3ccc4ccccc4c3C=O)CCO2)n2ncnc2n1
• InChI: InChI=1S/C22H19N5O3/c1-14-10-19(27-22(25-14)23-13-24-27)20-11-26(8-9-30-20)21(29)17-7-6-15-4-2-3-5-16(15)18(17)12-28/h2-7,10,12-13,20H,8-9,11H2,1H3/t20-/m0/s1
• InChIKey: ZFOPHBJKMWSXJS-FQEVSTJZSA-N
• XLogP: 2.61
• TPSA: 89.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.43
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholine-4-carbonyl]naphthalene-1-carbaldehyde?

The IUPAC name of 2-[(2S)-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholine-4-carbonyl]naphthalene-1-carbaldehyde (CID 139462748) is 2-[(2S)-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholine-4-carbonyl]naphthalene-1-carbaldehyde.

What is the SMILES notation for 2-[(2S)-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholine-4-carbonyl]naphthalene-1-carbaldehyde?

The canonical SMILES for 2-[(2S)-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholine-4-carbonyl]naphthalene-1-carbaldehyde is Cc1cc([C@@H]2CN(C(=O)c3ccc4ccccc4c3C=O)CCO2)n2ncnc2n1.

What is the InChIKey of 2-[(2S)-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholine-4-carbonyl]naphthalene-1-carbaldehyde?

The InChIKey is ZFOPHBJKMWSXJS-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H19N5O3/c1-14-10-19(27-22(25-14)23-13-24-27)20-11-26(8-9-30-20)21(29)17-7-6-15-4-2-3-5-16(15)18(17)12-28/h2-7,10,12-13,20H,8-9,11H2,1H3/t20-/m0/s1.

What are the key properties of 2-[(2S)-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholine-4-carbonyl]naphthalene-1-carbaldehyde?

2-[(2S)-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholine-4-carbonyl]naphthalene-1-carbaldehyde has a molecular weight of 401.43 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholine-4-carbonyl]naphthalene-1-carbaldehyde is sourced from PubChem (CID 139462748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).