1-[2-fluoro-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

C26H25F5N8O2 — CID 10144754

About 1-[2-fluoro-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

1-[2-fluoro-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (PubChem CID 10144754) has the molecular formula C26H25F5N8O2 and a molecular weight of 576.53 g/mol. Its IUPAC name is 1-[2-fluoro-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-fluoro-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
• PubChem CID: 10144754
• Molecular Formula: C26H25F5N8O2
• Molecular Weight: 576.53 g/mol
• Exact Mass: 576.20
• IUPAC Name: 1-[2-fluoro-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
• SMILES: Cn1nc(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)c(F)c2)c2cnc(NCCN3CCOCC3)nc21
• InChI: InChI=1S/C26H25F5N8O2/c1-38-23-17(14-33-24(36-23)32-6-7-39-8-10-41-11-9-39)22(37-38)15-2-5-20(19(28)12-15)34-25(40)35-21-13-16(26(29,30)31)3-4-18(21)27/h2-5,12-14H,6-11H2,1H3,(H,32,33,36)(H2,34,35,40)
• InChIKey: FOBCHURRZAVJSR-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 109.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.53
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[2-fluoro-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (CID 10144754) is 1-[2-fluoro-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[2-fluoro-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[2-fluoro-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is Cn1nc(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)c(F)c2)c2cnc(NCCN3CCOCC3)nc21.

What is the InChIKey of 1-[2-fluoro-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?

The InChIKey is FOBCHURRZAVJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F5N8O2/c1-38-23-17(14-33-24(36-23)32-6-7-39-8-10-41-11-9-39)22(37-38)15-2-5-20(19(28)12-15)34-25(40)35-21-13-16(26(29,30)31)3-4-18(21)27/h2-5,12-14H,6-11H2,1H3,(H,32,33,36)(H2,34,35,40).

What are the key properties of 1-[2-fluoro-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?

1-[2-fluoro-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea has a molecular weight of 576.53 g/mol, XLogP of 4.72, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-fluoro-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 10144754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).