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

C28H30FN9O2S2 — CID 89145749

About 1-[3-(fluoromethyl)phenyl]-3-[5-[2-[[6-[1-(2-morpholin-4-ylethyl)imidazol-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-(2-morpholin-4-ylethyl)imidazol-4-yl]thieno[3,2-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]urea (PubChem CID 89145749) has the molecular formula C28H30FN9O2S2 and a molecular weight of 607.74 g/mol. Its IUPAC name is 1-[3-(fluoromethyl)phenyl]-3-[5-[2-[[6-[1-(2-morpholin-4-ylethyl)imidazol-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-(2-morpholin-4-ylethyl)imidazol-4-yl]thieno[3,2-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]urea
• PubChem CID: 89145749
• Molecular Formula: C28H30FN9O2S2
• Molecular Weight: 607.74 g/mol
• Exact Mass: 607.19
• IUPAC Name: 1-[3-(fluoromethyl)phenyl]-3-[5-[2-[[6-[1-(2-morpholin-4-ylethyl)imidazol-4-yl]thieno[3,2-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]urea
• SMILES: O=C(Nc1cccc(CF)c1)Nc1ncc(CCNc2ncnc3cc(-c4cn(CCN5CCOCC5)cn4)sc23)s1
• InChI: InChI=1S/C28H30FN9O2S2/c29-14-19-2-1-3-20(12-19)35-27(39)36-28-31-15-21(41-28)4-5-30-26-25-22(32-17-33-26)13-24(42-25)23-16-38(18-34-23)7-6-37-8-10-40-11-9-37/h1-3,12-13,15-18H,4-11,14H2,(H,30,32,33)(H2,31,35,36,39)
• InChIKey: UFMSBCHBYHIGFY-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 122.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	607.74
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[3-(fluoromethyl)phenyl]-3-[5-[2-[[6-[1-(2-morpholin-4-ylethyl)imidazol-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-(2-morpholin-4-ylethyl)imidazol-4-yl]thieno[3,2-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]urea (CID 89145749) is 1-[3-(fluoromethyl)phenyl]-3-[5-[2-[[6-[1-(2-morpholin-4-ylethyl)imidazol-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-(2-morpholin-4-ylethyl)imidazol-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-(2-morpholin-4-ylethyl)imidazol-4-yl]thieno[3,2-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]urea is O=C(Nc1cccc(CF)c1)Nc1ncc(CCNc2ncnc3cc(-c4cn(CCN5CCOCC5)cn4)sc23)s1.

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

The InChIKey is UFMSBCHBYHIGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN9O2S2/c29-14-19-2-1-3-20(12-19)35-27(39)36-28-31-15-21(41-28)4-5-30-26-25-22(32-17-33-26)13-24(42-25)23-16-38(18-34-23)7-6-37-8-10-40-11-9-37/h1-3,12-13,15-18H,4-11,14H2,(H,30,32,33)(H2,31,35,36,39).

What are the key properties of 1-[3-(fluoromethyl)phenyl]-3-[5-[2-[[6-[1-(2-morpholin-4-ylethyl)imidazol-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-(2-morpholin-4-ylethyl)imidazol-4-yl]thieno[3,2-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]urea has a molecular weight of 607.74 g/mol, XLogP of 5.11, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(fluoromethyl)phenyl]-3-[5-[2-[[6-[1-(2-morpholin-4-ylethyl)imidazol-4-yl]thieno[3,2-d]pyrimidin-4-yl]amino]ethyl]-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 89145749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).