1-[4-[(3R)-3-(5-amino-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]triazol-1-yl]-2-methylpropan-2-ol

C21H27N9O2 — CID 167359094

About 1-[4-[(3R)-3-(5-amino-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]triazol-1-yl]-2-methylpropan-2-ol

1-[4-[(3R)-3-(5-amino-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]triazol-1-yl]-2-methylpropan-2-ol (PubChem CID 167359094) has the molecular formula C21H27N9O2 and a molecular weight of 437.51 g/mol. Its IUPAC name is 1-[4-[(3R)-3-(5-amino-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]triazol-1-yl]-2-methylpropan-2-ol.

Molecular Properties

• Compound Name: 1-[4-[(3R)-3-(5-amino-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]triazol-1-yl]-2-methylpropan-2-ol
• PubChem CID: 167359094
• Molecular Formula: C21H27N9O2
• Molecular Weight: 437.51 g/mol
• Exact Mass: 437.23
• IUPAC Name: 1-[4-[(3R)-3-(5-amino-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]triazol-1-yl]-2-methylpropan-2-ol
• SMILES: COc1cccc2c1nc(N)n1nc([C@@H]3CCCN(c4cn(CC(C)(C)O)nn4)C3)nc21
• InChI: InChI=1S/C21H27N9O2/c1-21(2,31)12-29-11-16(25-27-29)28-9-5-6-13(10-28)18-24-19-14-7-4-8-15(32-3)17(14)23-20(22)30(19)26-18/h4,7-8,11,13,31H,5-6,9-10,12H2,1-3H3,(H2,22,23)/t13-/m1/s1
• InChIKey: RGYFKNRJOXHQTQ-CYBMUJFWSA-N
• XLogP: 1.61
• TPSA: 132.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.51
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3R)-3-(5-amino-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]triazol-1-yl]-2-methylpropan-2-ol?

The IUPAC name of 1-[4-[(3R)-3-(5-amino-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]triazol-1-yl]-2-methylpropan-2-ol (CID 167359094) is 1-[4-[(3R)-3-(5-amino-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]triazol-1-yl]-2-methylpropan-2-ol.

What is the SMILES notation for 1-[4-[(3R)-3-(5-amino-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]triazol-1-yl]-2-methylpropan-2-ol?

The canonical SMILES for 1-[4-[(3R)-3-(5-amino-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]triazol-1-yl]-2-methylpropan-2-ol is COc1cccc2c1nc(N)n1nc([C@@H]3CCCN(c4cn(CC(C)(C)O)nn4)C3)nc21.

What is the InChIKey of 1-[4-[(3R)-3-(5-amino-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]triazol-1-yl]-2-methylpropan-2-ol?

The InChIKey is RGYFKNRJOXHQTQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H27N9O2/c1-21(2,31)12-29-11-16(25-27-29)28-9-5-6-13(10-28)18-24-19-14-7-4-8-15(32-3)17(14)23-20(22)30(19)26-18/h4,7-8,11,13,31H,5-6,9-10,12H2,1-3H3,(H2,22,23)/t13-/m1/s1.

What are the key properties of 1-[4-[(3R)-3-(5-amino-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]triazol-1-yl]-2-methylpropan-2-ol?

1-[4-[(3R)-3-(5-amino-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]triazol-1-yl]-2-methylpropan-2-ol has a molecular weight of 437.51 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(3R)-3-(5-amino-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]triazol-1-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 167359094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).