4-[2-[3-(3-methylphenyl)pyrazol-1-yl]-6-(3-morpholin-4-ylprop-1-ynyl)thieno[3,2-d]pyrimidin-4-yl]morpholine

C27H28N6O2S — CID 169032510

About 4-[2-[3-(3-methylphenyl)pyrazol-1-yl]-6-(3-morpholin-4-ylprop-1-ynyl)thieno[3,2-d]pyrimidin-4-yl]morpholine

4-[2-[3-(3-methylphenyl)pyrazol-1-yl]-6-(3-morpholin-4-ylprop-1-ynyl)thieno[3,2-d]pyrimidin-4-yl]morpholine (PubChem CID 169032510) has the molecular formula C27H28N6O2S and a molecular weight of 500.63 g/mol. Its IUPAC name is 4-[2-[3-(3-methylphenyl)pyrazol-1-yl]-6-(3-morpholin-4-ylprop-1-ynyl)thieno[3,2-d]pyrimidin-4-yl]morpholine.

Molecular Properties

• Compound Name: 4-[2-[3-(3-methylphenyl)pyrazol-1-yl]-6-(3-morpholin-4-ylprop-1-ynyl)thieno[3,2-d]pyrimidin-4-yl]morpholine
• PubChem CID: 169032510
• Molecular Formula: C27H28N6O2S
• Molecular Weight: 500.63 g/mol
• Exact Mass: 500.20
• IUPAC Name: 4-[2-[3-(3-methylphenyl)pyrazol-1-yl]-6-(3-morpholin-4-ylprop-1-ynyl)thieno[3,2-d]pyrimidin-4-yl]morpholine
• SMILES: Cc1cccc(-c2ccn(-c3nc(N4CCOCC4)c4sc(C#CCN5CCOCC5)cc4n3)n2)c1
• InChI: InChI=1S/C27H28N6O2S/c1-20-4-2-5-21(18-20)23-7-9-33(30-23)27-28-24-19-22(6-3-8-31-10-14-34-15-11-31)36-25(24)26(29-27)32-12-16-35-17-13-32/h2,4-5,7,9,18-19H,8,10-17H2,1H3
• InChIKey: VJBSJUNPZJCDDM-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 68.54 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.63
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(3-methylphenyl)pyrazol-1-yl]-6-(3-morpholin-4-ylprop-1-ynyl)thieno[3,2-d]pyrimidin-4-yl]morpholine?

The IUPAC name of 4-[2-[3-(3-methylphenyl)pyrazol-1-yl]-6-(3-morpholin-4-ylprop-1-ynyl)thieno[3,2-d]pyrimidin-4-yl]morpholine (CID 169032510) is 4-[2-[3-(3-methylphenyl)pyrazol-1-yl]-6-(3-morpholin-4-ylprop-1-ynyl)thieno[3,2-d]pyrimidin-4-yl]morpholine.

What is the SMILES notation for 4-[2-[3-(3-methylphenyl)pyrazol-1-yl]-6-(3-morpholin-4-ylprop-1-ynyl)thieno[3,2-d]pyrimidin-4-yl]morpholine?

The canonical SMILES for 4-[2-[3-(3-methylphenyl)pyrazol-1-yl]-6-(3-morpholin-4-ylprop-1-ynyl)thieno[3,2-d]pyrimidin-4-yl]morpholine is Cc1cccc(-c2ccn(-c3nc(N4CCOCC4)c4sc(C#CCN5CCOCC5)cc4n3)n2)c1.

What is the InChIKey of 4-[2-[3-(3-methylphenyl)pyrazol-1-yl]-6-(3-morpholin-4-ylprop-1-ynyl)thieno[3,2-d]pyrimidin-4-yl]morpholine?

The InChIKey is VJBSJUNPZJCDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O2S/c1-20-4-2-5-21(18-20)23-7-9-33(30-23)27-28-24-19-22(6-3-8-31-10-14-34-15-11-31)36-25(24)26(29-27)32-12-16-35-17-13-32/h2,4-5,7,9,18-19H,8,10-17H2,1H3.

What are the key properties of 4-[2-[3-(3-methylphenyl)pyrazol-1-yl]-6-(3-morpholin-4-ylprop-1-ynyl)thieno[3,2-d]pyrimidin-4-yl]morpholine?

4-[2-[3-(3-methylphenyl)pyrazol-1-yl]-6-(3-morpholin-4-ylprop-1-ynyl)thieno[3,2-d]pyrimidin-4-yl]morpholine has a molecular weight of 500.63 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[3-(3-methylphenyl)pyrazol-1-yl]-6-(3-morpholin-4-ylprop-1-ynyl)thieno[3,2-d]pyrimidin-4-yl]morpholine is sourced from PubChem (CID 169032510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).