1-[3-(fluoromethyl)phenyl]-3-[5-[2-[[6-(1-methyltriazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]urea

C22H20FN9OS2 — CID 89145748

About 1-[3-(fluoromethyl)phenyl]-3-[5-[2-[[6-(1-methyltriazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]urea

1-[3-(fluoromethyl)phenyl]-3-[5-[2-[[6-(1-methyltriazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]urea (PubChem CID 89145748) has the molecular formula C22H20FN9OS2 and a molecular weight of 509.60 g/mol. Its IUPAC name is 1-[3-(fluoromethyl)phenyl]-3-[5-[2-[[6-(1-methyltriazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]urea.

Molecular Properties

• Compound Name: 1-[3-(fluoromethyl)phenyl]-3-[5-[2-[[6-(1-methyltriazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]urea
• PubChem CID: 89145748
• Molecular Formula: C22H20FN9OS2
• Molecular Weight: 509.60 g/mol
• Exact Mass: 509.12
• IUPAC Name: 1-[3-(fluoromethyl)phenyl]-3-[5-[2-[[6-(1-methyltriazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]urea
• SMILES: Cn1cc(-c2cc3ncnc(NCCc4cnc(NC(=O)Nc5cccc(CF)c5)s4)c3s2)nn1
• InChI: InChI=1S/C22H20FN9OS2/c1-32-11-17(30-31-32)18-8-16-19(35-18)20(27-12-26-16)24-6-5-15-10-25-22(34-15)29-21(33)28-14-4-2-3-13(7-14)9-23/h2-4,7-8,10-12H,5-6,9H2,1H3,(H,24,26,27)(H2,25,28,29,33)
• InChIKey: NUSNIDRAKBJMCC-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 122.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.60
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[3-(fluoromethyl)phenyl]-3-[5-[2-[[6-(1-methyltriazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]urea?

The IUPAC name of 1-[3-(fluoromethyl)phenyl]-3-[5-[2-[[6-(1-methyltriazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]urea (CID 89145748) is 1-[3-(fluoromethyl)phenyl]-3-[5-[2-[[6-(1-methyltriazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]urea.

What is the SMILES notation for 1-[3-(fluoromethyl)phenyl]-3-[5-[2-[[6-(1-methyltriazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]urea?

The canonical SMILES for 1-[3-(fluoromethyl)phenyl]-3-[5-[2-[[6-(1-methyltriazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]urea is Cn1cc(-c2cc3ncnc(NCCc4cnc(NC(=O)Nc5cccc(CF)c5)s4)c3s2)nn1.

What is the InChIKey of 1-[3-(fluoromethyl)phenyl]-3-[5-[2-[[6-(1-methyltriazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]urea?

The InChIKey is NUSNIDRAKBJMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN9OS2/c1-32-11-17(30-31-32)18-8-16-19(35-18)20(27-12-26-16)24-6-5-15-10-25-22(34-15)29-21(33)28-14-4-2-3-13(7-14)9-23/h2-4,7-8,10-12H,5-6,9H2,1H3,(H,24,26,27)(H2,25,28,29,33).

What are the key properties of 1-[3-(fluoromethyl)phenyl]-3-[5-[2-[[6-(1-methyltriazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]urea?

1-[3-(fluoromethyl)phenyl]-3-[5-[2-[[6-(1-methyltriazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]urea has a molecular weight of 509.60 g/mol, XLogP of 4.71, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(fluoromethyl)phenyl]-3-[5-[2-[[6-(1-methyltriazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 89145748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).