2-[4-[(3R)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]pyrazol-1-yl]cyclobutan-1-one

C22H23FN8O2 — CID 146651141

About 2-[4-[(3R)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]pyrazol-1-yl]cyclobutan-1-one

2-[4-[(3R)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]pyrazol-1-yl]cyclobutan-1-one (PubChem CID 146651141) has the molecular formula C22H23FN8O2 and a molecular weight of 450.48 g/mol. Its IUPAC name is 2-[4-[(3R)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]pyrazol-1-yl]cyclobutan-1-one.

Molecular Properties

• Compound Name: 2-[4-[(3R)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]pyrazol-1-yl]cyclobutan-1-one
• PubChem CID: 146651141
• Molecular Formula: C22H23FN8O2
• Molecular Weight: 450.48 g/mol
• Exact Mass: 450.19
• IUPAC Name: 2-[4-[(3R)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]pyrazol-1-yl]cyclobutan-1-one
• SMILES: COc1cc2nc(N)n3nc([C@@H]4CCCN(c5cnn(C6CCC6=O)c5)C4)nc3c2cc1F
• InChI: InChI=1S/C22H23FN8O2/c1-33-19-8-16-14(7-15(19)23)21-27-20(28-31(21)22(24)26-16)12-3-2-6-29(10-12)13-9-25-30(11-13)17-4-5-18(17)32/h7-9,11-12,17H,2-6,10H2,1H3,(H2,24,26)/t12-,17?/m1/s1
• InChIKey: OQMMMQPJDXPRJU-MTATWXBHSA-N
• XLogP: 2.49
• TPSA: 116.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.48
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3R)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]pyrazol-1-yl]cyclobutan-1-one?

The IUPAC name of 2-[4-[(3R)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]pyrazol-1-yl]cyclobutan-1-one (CID 146651141) is 2-[4-[(3R)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]pyrazol-1-yl]cyclobutan-1-one.

What is the SMILES notation for 2-[4-[(3R)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]pyrazol-1-yl]cyclobutan-1-one?

The canonical SMILES for 2-[4-[(3R)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]pyrazol-1-yl]cyclobutan-1-one is COc1cc2nc(N)n3nc([C@@H]4CCCN(c5cnn(C6CCC6=O)c5)C4)nc3c2cc1F.

What is the InChIKey of 2-[4-[(3R)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]pyrazol-1-yl]cyclobutan-1-one?

The InChIKey is OQMMMQPJDXPRJU-MTATWXBHSA-N. The full InChI is InChI=1S/C22H23FN8O2/c1-33-19-8-16-14(7-15(19)23)21-27-20(28-31(21)22(24)26-16)12-3-2-6-29(10-12)13-9-25-30(11-13)17-4-5-18(17)32/h7-9,11-12,17H,2-6,10H2,1H3,(H2,24,26)/t12-,17?/m1/s1.

What are the key properties of 2-[4-[(3R)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]pyrazol-1-yl]cyclobutan-1-one?

2-[4-[(3R)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]pyrazol-1-yl]cyclobutan-1-one has a molecular weight of 450.48 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3R)-3-(5-amino-9-fluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)piperidin-1-yl]pyrazol-1-yl]cyclobutan-1-one is sourced from PubChem (CID 146651141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).