2-[(3-amino-9-oxo-8H-[1,2]thiazolo[5,4-f]quinazolin-7-yl)-hydroxymethyl]-4-(1-pyridazin-4-ylpyrazol-3-yl)morpholin-3-one

C21H17N9O4S — CID 137170289

About 2-[(3-amino-9-oxo-8H-[1,2]thiazolo[5,4-f]quinazolin-7-yl)-hydroxymethyl]-4-(1-pyridazin-4-ylpyrazol-3-yl)morpholin-3-one

2-[(3-amino-9-oxo-8H-[1,2]thiazolo[5,4-f]quinazolin-7-yl)-hydroxymethyl]-4-(1-pyridazin-4-ylpyrazol-3-yl)morpholin-3-one (PubChem CID 137170289) has the molecular formula C21H17N9O4S and a molecular weight of 491.49 g/mol. Its IUPAC name is 2-[(3-amino-9-oxo-8H-[1,2]thiazolo[5,4-f]quinazolin-7-yl)-hydroxymethyl]-4-(1-pyridazin-4-ylpyrazol-3-yl)morpholin-3-one.

Molecular Properties

• Compound Name: 2-[(3-amino-9-oxo-8H-[1,2]thiazolo[5,4-f]quinazolin-7-yl)-hydroxymethyl]-4-(1-pyridazin-4-ylpyrazol-3-yl)morpholin-3-one
• PubChem CID: 137170289
• Molecular Formula: C21H17N9O4S
• Molecular Weight: 491.49 g/mol
• Exact Mass: 491.11
• IUPAC Name: 2-[(3-amino-9-oxo-8H-[1,2]thiazolo[5,4-f]quinazolin-7-yl)-hydroxymethyl]-4-(1-pyridazin-4-ylpyrazol-3-yl)morpholin-3-one
• SMILES: Nc1nsc2c1ccc1nc(C(O)C3OCCN(c4ccn(-c5ccnnc5)n4)C3=O)[nH]c(=O)c12
• InChI: InChI=1S/C21H17N9O4S/c22-18-11-1-2-12-14(17(11)35-28-18)20(32)26-19(25-12)15(31)16-21(33)29(7-8-34-16)13-4-6-30(27-13)10-3-5-23-24-9-10/h1-6,9,15-16,31H,7-8H2,(H2,22,28)(H,25,26,32)
• InChIKey: ASNCGFCGAWPHBH-UHFFFAOYSA-N
• XLogP: 0.56
• TPSA: 178.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.49
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-9-oxo-8H-[1,2]thiazolo[5,4-f]quinazolin-7-yl)-hydroxymethyl]-4-(1-pyridazin-4-ylpyrazol-3-yl)morpholin-3-one?

The IUPAC name of 2-[(3-amino-9-oxo-8H-[1,2]thiazolo[5,4-f]quinazolin-7-yl)-hydroxymethyl]-4-(1-pyridazin-4-ylpyrazol-3-yl)morpholin-3-one (CID 137170289) is 2-[(3-amino-9-oxo-8H-[1,2]thiazolo[5,4-f]quinazolin-7-yl)-hydroxymethyl]-4-(1-pyridazin-4-ylpyrazol-3-yl)morpholin-3-one.

What is the SMILES notation for 2-[(3-amino-9-oxo-8H-[1,2]thiazolo[5,4-f]quinazolin-7-yl)-hydroxymethyl]-4-(1-pyridazin-4-ylpyrazol-3-yl)morpholin-3-one?

The canonical SMILES for 2-[(3-amino-9-oxo-8H-[1,2]thiazolo[5,4-f]quinazolin-7-yl)-hydroxymethyl]-4-(1-pyridazin-4-ylpyrazol-3-yl)morpholin-3-one is Nc1nsc2c1ccc1nc(C(O)C3OCCN(c4ccn(-c5ccnnc5)n4)C3=O)[nH]c(=O)c12.

What is the InChIKey of 2-[(3-amino-9-oxo-8H-[1,2]thiazolo[5,4-f]quinazolin-7-yl)-hydroxymethyl]-4-(1-pyridazin-4-ylpyrazol-3-yl)morpholin-3-one?

The InChIKey is ASNCGFCGAWPHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N9O4S/c22-18-11-1-2-12-14(17(11)35-28-18)20(32)26-19(25-12)15(31)16-21(33)29(7-8-34-16)13-4-6-30(27-13)10-3-5-23-24-9-10/h1-6,9,15-16,31H,7-8H2,(H2,22,28)(H,25,26,32).

What are the key properties of 2-[(3-amino-9-oxo-8H-[1,2]thiazolo[5,4-f]quinazolin-7-yl)-hydroxymethyl]-4-(1-pyridazin-4-ylpyrazol-3-yl)morpholin-3-one?

2-[(3-amino-9-oxo-8H-[1,2]thiazolo[5,4-f]quinazolin-7-yl)-hydroxymethyl]-4-(1-pyridazin-4-ylpyrazol-3-yl)morpholin-3-one has a molecular weight of 491.49 g/mol, XLogP of 0.56, 4 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-amino-9-oxo-8H-[1,2]thiazolo[5,4-f]quinazolin-7-yl)-hydroxymethyl]-4-(1-pyridazin-4-ylpyrazol-3-yl)morpholin-3-one is sourced from PubChem (CID 137170289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).