1-[5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)imidazo[1,2-a]pyridin-8-yl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea

C21H17F3N10O2 — CID 171090844

About 1-[5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)imidazo[1,2-a]pyridin-8-yl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea

1-[5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)imidazo[1,2-a]pyridin-8-yl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea (PubChem CID 171090844) has the molecular formula C21H17F3N10O2 and a molecular weight of 498.43 g/mol. Its IUPAC name is 1-[5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)imidazo[1,2-a]pyridin-8-yl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea.

Molecular Properties

• Compound Name: 1-[5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)imidazo[1,2-a]pyridin-8-yl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea
• PubChem CID: 171090844
• Molecular Formula: C21H17F3N10O2
• Molecular Weight: 498.43 g/mol
• Exact Mass: 498.15
• IUPAC Name: 1-[5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)imidazo[1,2-a]pyridin-8-yl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea
• SMILES: Cn1nc(-c2ccc(NC(=O)Nc3cc(C4(C(F)(F)F)CC4)on3)c3nccn23)c2c(N)ncnc21
• InChI: InChI=1S/C21H17F3N10O2/c1-33-18-14(16(25)27-9-28-18)15(31-33)11-3-2-10(17-26-6-7-34(11)17)29-19(35)30-13-8-12(36-32-13)20(4-5-20)21(22,23)24/h2-3,6-9H,4-5H2,1H3,(H2,25,27,28)(H2,29,30,32,35)
• InChIKey: WFZGWADPQUXMEC-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 154.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.43
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)imidazo[1,2-a]pyridin-8-yl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea?

The IUPAC name of 1-[5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)imidazo[1,2-a]pyridin-8-yl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea (CID 171090844) is 1-[5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)imidazo[1,2-a]pyridin-8-yl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea.

What is the SMILES notation for 1-[5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)imidazo[1,2-a]pyridin-8-yl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea?

The canonical SMILES for 1-[5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)imidazo[1,2-a]pyridin-8-yl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea is Cn1nc(-c2ccc(NC(=O)Nc3cc(C4(C(F)(F)F)CC4)on3)c3nccn23)c2c(N)ncnc21.

What is the InChIKey of 1-[5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)imidazo[1,2-a]pyridin-8-yl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea?

The InChIKey is WFZGWADPQUXMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N10O2/c1-33-18-14(16(25)27-9-28-18)15(31-33)11-3-2-10(17-26-6-7-34(11)17)29-19(35)30-13-8-12(36-32-13)20(4-5-20)21(22,23)24/h2-3,6-9H,4-5H2,1H3,(H2,25,27,28)(H2,29,30,32,35).

What are the key properties of 1-[5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)imidazo[1,2-a]pyridin-8-yl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea?

1-[5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)imidazo[1,2-a]pyridin-8-yl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea has a molecular weight of 498.43 g/mol, XLogP of 3.49, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)imidazo[1,2-a]pyridin-8-yl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea is sourced from PubChem (CID 171090844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).