1-[4-[6-(methylamino)purin-9-yl]phenyl]-3-[4-(pyridin-4-ylmethyl)-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]urea

C26H23F3N8O — CID 143093014

About 1-[4-[6-(methylamino)purin-9-yl]phenyl]-3-[4-(pyridin-4-ylmethyl)-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]urea

1-[4-[6-(methylamino)purin-9-yl]phenyl]-3-[4-(pyridin-4-ylmethyl)-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]urea (PubChem CID 143093014) has the molecular formula C26H23F3N8O and a molecular weight of 520.52 g/mol. Its IUPAC name is 1-[4-[6-(methylamino)purin-9-yl]phenyl]-3-[4-(pyridin-4-ylmethyl)-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]urea.

Molecular Properties

• Compound Name: 1-[4-[6-(methylamino)purin-9-yl]phenyl]-3-[4-(pyridin-4-ylmethyl)-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]urea
• PubChem CID: 143093014
• Molecular Formula: C26H23F3N8O
• Molecular Weight: 520.52 g/mol
• Exact Mass: 520.19
• IUPAC Name: 1-[4-[6-(methylamino)purin-9-yl]phenyl]-3-[4-(pyridin-4-ylmethyl)-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]urea
• SMILES: CNc1ncnc2c1ncn2-c1ccc(NC(=O)NC2=CCC(Cc3ccncc3)C(C(F)(F)F)=C2)cc1
• InChI: InChI=1S/C26H23F3N8O/c1-30-23-22-24(33-14-32-23)37(15-34-22)20-6-4-18(5-7-20)35-25(38)36-19-3-2-17(21(13-19)26(27,28)29)12-16-8-10-31-11-9-16/h3-11,13-15,17H,2,12H2,1H3,(H,30,32,33)(H2,35,36,38)
• InChIKey: MECIWWQQVZEXAD-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 109.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.52
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(methylamino)purin-9-yl]phenyl]-3-[4-(pyridin-4-ylmethyl)-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]urea?

The IUPAC name of 1-[4-[6-(methylamino)purin-9-yl]phenyl]-3-[4-(pyridin-4-ylmethyl)-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]urea (CID 143093014) is 1-[4-[6-(methylamino)purin-9-yl]phenyl]-3-[4-(pyridin-4-ylmethyl)-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]urea.

What is the SMILES notation for 1-[4-[6-(methylamino)purin-9-yl]phenyl]-3-[4-(pyridin-4-ylmethyl)-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]urea?

The canonical SMILES for 1-[4-[6-(methylamino)purin-9-yl]phenyl]-3-[4-(pyridin-4-ylmethyl)-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]urea is CNc1ncnc2c1ncn2-c1ccc(NC(=O)NC2=CCC(Cc3ccncc3)C(C(F)(F)F)=C2)cc1.

What is the InChIKey of 1-[4-[6-(methylamino)purin-9-yl]phenyl]-3-[4-(pyridin-4-ylmethyl)-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]urea?

The InChIKey is MECIWWQQVZEXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N8O/c1-30-23-22-24(33-14-32-23)37(15-34-22)20-6-4-18(5-7-20)35-25(38)36-19-3-2-17(21(13-19)26(27,28)29)12-16-8-10-31-11-9-16/h3-11,13-15,17H,2,12H2,1H3,(H,30,32,33)(H2,35,36,38).

What are the key properties of 1-[4-[6-(methylamino)purin-9-yl]phenyl]-3-[4-(pyridin-4-ylmethyl)-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]urea?

1-[4-[6-(methylamino)purin-9-yl]phenyl]-3-[4-(pyridin-4-ylmethyl)-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]urea has a molecular weight of 520.52 g/mol, XLogP of 5.01, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-(methylamino)purin-9-yl]phenyl]-3-[4-(pyridin-4-ylmethyl)-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]urea is sourced from PubChem (CID 143093014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).