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

C23H19F3N10O2 — CID 171091176

About 1-[5-(4-amino-1-prop-2-enylpyrazolo[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-prop-2-enylpyrazolo[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 171091176) has the molecular formula C23H19F3N10O2 and a molecular weight of 524.47 g/mol. Its IUPAC name is 1-[5-(4-amino-1-prop-2-enylpyrazolo[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-prop-2-enylpyrazolo[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: 171091176
• Molecular Formula: C23H19F3N10O2
• Molecular Weight: 524.47 g/mol
• Exact Mass: 524.16
• IUPAC Name: 1-[5-(4-amino-1-prop-2-enylpyrazolo[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: C=CCn1nc(-c2ccc(NC(=O)Nc3cc(C4(C(F)(F)F)CC4)on3)c3nccn23)c2c(N)ncnc21
• InChI: InChI=1S/C23H19F3N10O2/c1-2-8-36-20-16(18(27)29-11-30-20)17(33-36)13-4-3-12(19-28-7-9-35(13)19)31-21(37)32-15-10-14(38-34-15)22(5-6-22)23(24,25)26/h2-4,7,9-11H,1,5-6,8H2,(H2,27,29,30)(H2,31,32,34,37)
• InChIKey: OPLTXZGIYKADCB-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 154.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.47
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-amino-1-prop-2-enylpyrazolo[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-prop-2-enylpyrazolo[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 171091176) is 1-[5-(4-amino-1-prop-2-enylpyrazolo[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-prop-2-enylpyrazolo[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-prop-2-enylpyrazolo[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 C=CCn1nc(-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-prop-2-enylpyrazolo[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 OPLTXZGIYKADCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N10O2/c1-2-8-36-20-16(18(27)29-11-30-20)17(33-36)13-4-3-12(19-28-7-9-35(13)19)31-21(37)32-15-10-14(38-34-15)22(5-6-22)23(24,25)26/h2-4,7,9-11H,1,5-6,8H2,(H2,27,29,30)(H2,31,32,34,37).

What are the key properties of 1-[5-(4-amino-1-prop-2-enylpyrazolo[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-prop-2-enylpyrazolo[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 524.47 g/mol, XLogP of 4.14, 6 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-prop-2-enylpyrazolo[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 171091176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).