N-[3-[4-(5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-7-methoxyquinazolin-6-yl]oxypropyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]acetamide

C27H33N9O4 — CID 127025344

About N-[3-[4-(5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-7-methoxyquinazolin-6-yl]oxypropyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]acetamide

N-[3-[4-(5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-7-methoxyquinazolin-6-yl]oxypropyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]acetamide (PubChem CID 127025344) has the molecular formula C27H33N9O4 and a molecular weight of 547.62 g/mol. Its IUPAC name is N-[3-[4-(5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-7-methoxyquinazolin-6-yl]oxypropyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[3-[4-(5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-7-methoxyquinazolin-6-yl]oxypropyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]acetamide
• PubChem CID: 127025344
• Molecular Formula: C27H33N9O4
• Molecular Weight: 547.62 g/mol
• Exact Mass: 547.27
• IUPAC Name: N-[3-[4-(5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-7-methoxyquinazolin-6-yl]oxypropyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]acetamide
• SMILES: COc1cc2ncnc(-n3nc(-c4ccccn4)nc3N)c2cc1OCCCNC(=O)CN1C[C@@H](C)O[C@@H](C)C1
• InChI: InChI=1S/C27H33N9O4/c1-17-13-35(14-18(2)40-17)15-24(37)30-9-6-10-39-23-11-19-21(12-22(23)38-3)31-16-32-26(19)36-27(28)33-25(34-36)20-7-4-5-8-29-20/h4-5,7-8,11-12,16-18H,6,9-10,13-15H2,1-3H3,(H,30,37)(H2,28,33,34)/t17-,18+
• InChIKey: ZNVWSOUYDWFMGB-HDICACEKSA-N
• XLogP: 1.86
• TPSA: 155.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.62
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-7-methoxyquinazolin-6-yl]oxypropyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]acetamide?

The IUPAC name of N-[3-[4-(5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-7-methoxyquinazolin-6-yl]oxypropyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]acetamide (CID 127025344) is N-[3-[4-(5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-7-methoxyquinazolin-6-yl]oxypropyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]acetamide.

What is the SMILES notation for N-[3-[4-(5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-7-methoxyquinazolin-6-yl]oxypropyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]acetamide?

The canonical SMILES for N-[3-[4-(5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-7-methoxyquinazolin-6-yl]oxypropyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]acetamide is COc1cc2ncnc(-n3nc(-c4ccccn4)nc3N)c2cc1OCCCNC(=O)CN1C[C@@H](C)O[C@@H](C)C1.

What is the InChIKey of N-[3-[4-(5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-7-methoxyquinazolin-6-yl]oxypropyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]acetamide?

The InChIKey is ZNVWSOUYDWFMGB-HDICACEKSA-N. The full InChI is InChI=1S/C27H33N9O4/c1-17-13-35(14-18(2)40-17)15-24(37)30-9-6-10-39-23-11-19-21(12-22(23)38-3)31-16-32-26(19)36-27(28)33-25(34-36)20-7-4-5-8-29-20/h4-5,7-8,11-12,16-18H,6,9-10,13-15H2,1-3H3,(H,30,37)(H2,28,33,34)/t17-,18+.

What are the key properties of N-[3-[4-(5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-7-methoxyquinazolin-6-yl]oxypropyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]acetamide?

N-[3-[4-(5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-7-methoxyquinazolin-6-yl]oxypropyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]acetamide has a molecular weight of 547.62 g/mol, XLogP of 1.86, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-(5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-7-methoxyquinazolin-6-yl]oxypropyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]acetamide is sourced from PubChem (CID 127025344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).