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

C24H27FN10O2 — CID 162386225

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

1-[4-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-[3-[(4-methylpiperazin-1-yl)methyl]-1,2-oxazol-5-yl]urea (PubChem CID 162386225) has the molecular formula C24H27FN10O2 and a molecular weight of 506.55 g/mol. Its IUPAC name is 1-[4-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-[3-[(4-methylpiperazin-1-yl)methyl]-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-[(4-methylpiperazin-1-yl)methyl]-1,2-oxazol-5-yl]urea
• PubChem CID: 162386225
• Molecular Formula: C24H27FN10O2
• Molecular Weight: 506.55 g/mol
• Exact Mass: 506.23
• IUPAC Name: 1-[4-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-[3-[(4-methylpiperazin-1-yl)methyl]-1,2-oxazol-5-yl]urea
• SMILES: CN1CCN(Cc2cc(NC(=O)Nc3ccc(-c4nn(C5CC5)c5ncnc(N)c45)cc3F)on2)CC1
• InChI: InChI=1S/C24H27FN10O2/c1-33-6-8-34(9-7-33)12-15-11-19(37-32-15)30-24(36)29-18-5-2-14(10-17(18)25)21-20-22(26)27-13-28-23(20)35(31-21)16-3-4-16/h2,5,10-11,13,16H,3-4,6-9,12H2,1H3,(H2,26,27,28)(H2,29,30,36)
• InChIKey: MVDDXHZJPDKTMA-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 143.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.55
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-[(4-methylpiperazin-1-yl)methyl]-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-[(4-methylpiperazin-1-yl)methyl]-1,2-oxazol-5-yl]urea (CID 162386225) is 1-[4-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-[3-[(4-methylpiperazin-1-yl)methyl]-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-[(4-methylpiperazin-1-yl)methyl]-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-[(4-methylpiperazin-1-yl)methyl]-1,2-oxazol-5-yl]urea is CN1CCN(Cc2cc(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-[(4-methylpiperazin-1-yl)methyl]-1,2-oxazol-5-yl]urea?

The InChIKey is MVDDXHZJPDKTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN10O2/c1-33-6-8-34(9-7-33)12-15-11-19(37-32-15)30-24(36)29-18-5-2-14(10-17(18)25)21-20-22(26)27-13-28-23(20)35(31-21)16-3-4-16/h2,5,10-11,13,16H,3-4,6-9,12H2,1H3,(H2,26,27,28)(H2,29,30,36).

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

1-[4-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-[3-[(4-methylpiperazin-1-yl)methyl]-1,2-oxazol-5-yl]urea has a molecular weight of 506.55 g/mol, XLogP of 2.93, 6 rotatable bonds, 3 hydrogen bond donors, and 10 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-[(4-methylpiperazin-1-yl)methyl]-1,2-oxazol-5-yl]urea is sourced from PubChem (CID 162386225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).