1-[5-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)imidazo[1,2-a]pyridin-8-yl]-3-[5-[1-(trifluoromethyl)cyclobutyl]-1,2-oxazol-3-yl]urea

C25H22F3N9O2 — CID 171090773

About 1-[5-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)imidazo[1,2-a]pyridin-8-yl]-3-[5-[1-(trifluoromethyl)cyclobutyl]-1,2-oxazol-3-yl]urea

1-[5-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)imidazo[1,2-a]pyridin-8-yl]-3-[5-[1-(trifluoromethyl)cyclobutyl]-1,2-oxazol-3-yl]urea (PubChem CID 171090773) has the molecular formula C25H22F3N9O2 and a molecular weight of 537.51 g/mol. Its IUPAC name is 1-[5-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)imidazo[1,2-a]pyridin-8-yl]-3-[5-[1-(trifluoromethyl)cyclobutyl]-1,2-oxazol-3-yl]urea.

Molecular Properties

• Compound Name: 1-[5-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)imidazo[1,2-a]pyridin-8-yl]-3-[5-[1-(trifluoromethyl)cyclobutyl]-1,2-oxazol-3-yl]urea
• PubChem CID: 171090773
• Molecular Formula: C25H22F3N9O2
• Molecular Weight: 537.51 g/mol
• Exact Mass: 537.18
• IUPAC Name: 1-[5-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)imidazo[1,2-a]pyridin-8-yl]-3-[5-[1-(trifluoromethyl)cyclobutyl]-1,2-oxazol-3-yl]urea
• SMILES: Nc1ncnc2c1c(-c1ccc(NC(=O)Nc3cc(C4(C(F)(F)F)CCC4)on3)c3nccn13)cn2C1CC1
• InChI: InChI=1S/C25H22F3N9O2/c26-25(27,28)24(6-1-7-24)17-10-18(35-39-17)34-23(38)33-15-4-5-16(36-9-8-30-21(15)36)14-11-37(13-2-3-13)22-19(14)20(29)31-12-32-22/h4-5,8-13H,1-3,6-7H2,(H2,29,31,32)(H2,33,34,35,38)
• InChIKey: XNXZZHPQMDZIOG-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 141.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.51
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)imidazo[1,2-a]pyridin-8-yl]-3-[5-[1-(trifluoromethyl)cyclobutyl]-1,2-oxazol-3-yl]urea?

The IUPAC name of 1-[5-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)imidazo[1,2-a]pyridin-8-yl]-3-[5-[1-(trifluoromethyl)cyclobutyl]-1,2-oxazol-3-yl]urea (CID 171090773) is 1-[5-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)imidazo[1,2-a]pyridin-8-yl]-3-[5-[1-(trifluoromethyl)cyclobutyl]-1,2-oxazol-3-yl]urea.

What is the SMILES notation for 1-[5-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)imidazo[1,2-a]pyridin-8-yl]-3-[5-[1-(trifluoromethyl)cyclobutyl]-1,2-oxazol-3-yl]urea?

The canonical SMILES for 1-[5-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)imidazo[1,2-a]pyridin-8-yl]-3-[5-[1-(trifluoromethyl)cyclobutyl]-1,2-oxazol-3-yl]urea is Nc1ncnc2c1c(-c1ccc(NC(=O)Nc3cc(C4(C(F)(F)F)CCC4)on3)c3nccn13)cn2C1CC1.

What is the InChIKey of 1-[5-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)imidazo[1,2-a]pyridin-8-yl]-3-[5-[1-(trifluoromethyl)cyclobutyl]-1,2-oxazol-3-yl]urea?

The InChIKey is XNXZZHPQMDZIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N9O2/c26-25(27,28)24(6-1-7-24)17-10-18(35-39-17)34-23(38)33-15-4-5-16(36-9-8-30-21(15)36)14-11-37(13-2-3-13)22-19(14)20(29)31-12-32-22/h4-5,8-13H,1-3,6-7H2,(H2,29,31,32)(H2,33,34,35,38).

What are the key properties of 1-[5-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)imidazo[1,2-a]pyridin-8-yl]-3-[5-[1-(trifluoromethyl)cyclobutyl]-1,2-oxazol-3-yl]urea?

1-[5-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)imidazo[1,2-a]pyridin-8-yl]-3-[5-[1-(trifluoromethyl)cyclobutyl]-1,2-oxazol-3-yl]urea has a molecular weight of 537.51 g/mol, XLogP of 5.28, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)imidazo[1,2-a]pyridin-8-yl]-3-[5-[1-(trifluoromethyl)cyclobutyl]-1,2-oxazol-3-yl]urea is sourced from PubChem (CID 171090773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).