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

C26H20F4N8O — CID 10208932

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

1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-methyl-6-(pyridin-3-ylmethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea (PubChem CID 10208932) has the molecular formula C26H20F4N8O and a molecular weight of 536.49 g/mol. Its IUPAC name is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-methyl-6-(pyridin-3-ylmethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-methyl-6-(pyridin-3-ylmethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea
• PubChem CID: 10208932
• Molecular Formula: C26H20F4N8O
• Molecular Weight: 536.49 g/mol
• Exact Mass: 536.17
• IUPAC Name: 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-methyl-6-(pyridin-3-ylmethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea
• SMILES: Cn1nc(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc2)c2cnc(NCc3cccnc3)nc21
• InChI: InChI=1S/C26H20F4N8O/c1-38-23-19(14-33-24(36-23)32-13-15-3-2-10-31-12-15)22(37-38)16-4-7-18(8-5-16)34-25(39)35-21-11-17(26(28,29)30)6-9-20(21)27/h2-12,14H,13H2,1H3,(H,32,33,36)(H2,34,35,39)
• InChIKey: YMCNZPRSKJZWHJ-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 109.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.49
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-methyl-6-(pyridin-3-ylmethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea (CID 10208932) is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-methyl-6-(pyridin-3-ylmethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea.

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

The canonical SMILES for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-methyl-6-(pyridin-3-ylmethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea is Cn1nc(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc2)c2cnc(NCc3cccnc3)nc21.

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

The InChIKey is YMCNZPRSKJZWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F4N8O/c1-38-23-19(14-33-24(36-23)32-13-15-3-2-10-31-12-15)22(37-38)16-4-7-18(8-5-16)34-25(39)35-21-11-17(26(28,29)30)6-9-20(21)27/h2-12,14H,13H2,1H3,(H,32,33,36)(H2,34,35,39).

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

1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-methyl-6-(pyridin-3-ylmethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea has a molecular weight of 536.49 g/mol, XLogP of 5.84, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[1-methyl-6-(pyridin-3-ylmethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea is sourced from PubChem (CID 10208932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).