1-[4-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea

C22H21FN8O2 — CID 162386276

About 1-[4-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea

1-[4-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea (PubChem CID 162386276) has the molecular formula C22H21FN8O2 and a molecular weight of 448.46 g/mol. Its IUPAC name is 1-[4-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[4-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea
• PubChem CID: 162386276
• Molecular Formula: C22H21FN8O2
• Molecular Weight: 448.46 g/mol
• Exact Mass: 448.18
• IUPAC Name: 1-[4-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea
• SMILES: CC1(c2cc(NC(=O)Nc3ccc(-c4nn(C5CC5)c5ncnc(N)c45)cc3F)on2)CC1
• InChI: InChI=1S/C22H21FN8O2/c1-22(6-7-22)15-9-16(33-30-15)28-21(32)27-14-5-2-11(8-13(14)23)18-17-19(24)25-10-26-20(17)31(29-18)12-3-4-12/h2,5,8-10,12H,3-4,6-7H2,1H3,(H2,24,25,26)(H2,27,28,32)
• InChIKey: CVYSKORARSQWDX-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 136.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.46
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea?

The IUPAC name of 1-[4-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea (CID 162386276) is 1-[4-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea.

What is the SMILES notation for 1-[4-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea?

The canonical SMILES for 1-[4-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea is CC1(c2cc(NC(=O)Nc3ccc(-c4nn(C5CC5)c5ncnc(N)c45)cc3F)on2)CC1.

What is the InChIKey of 1-[4-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea?

The InChIKey is CVYSKORARSQWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN8O2/c1-22(6-7-22)15-9-16(33-30-15)28-21(32)27-14-5-2-11(8-13(14)23)18-17-19(24)25-10-26-20(17)31(29-18)12-3-4-12/h2,5,8-10,12H,3-4,6-7H2,1H3,(H2,24,25,26)(H2,27,28,32).

What are the key properties of 1-[4-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea?

1-[4-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea has a molecular weight of 448.46 g/mol, XLogP of 4.23, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-[3-(1-methylcyclopropyl)-1,2-oxazol-5-yl]urea is sourced from PubChem (CID 162386276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).