1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]-3-[3-(3-methyloxetan-3-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea

C27H26ClN9O2 — CID 139571136

About 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]-3-[3-(3-methyloxetan-3-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea

1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]-3-[3-(3-methyloxetan-3-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea (PubChem CID 139571136) has the molecular formula C27H26ClN9O2 and a molecular weight of 544.02 g/mol. Its IUPAC name is 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]-3-[3-(3-methyloxetan-3-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]-3-[3-(3-methyloxetan-3-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea
• PubChem CID: 139571136
• Molecular Formula: C27H26ClN9O2
• Molecular Weight: 544.02 g/mol
• Exact Mass: 543.19
• IUPAC Name: 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]-3-[3-(3-methyloxetan-3-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea
• SMILES: Cc1ccc(-n2nc(C3(C)COC3)cc2NC(=O)Nc2ccc(-c3nn(C)c4ncnc(N)c34)cc2Cl)cc1
• InChI: InChI=1S/C27H26ClN9O2/c1-15-4-7-17(8-5-15)37-21(11-20(34-37)27(2)12-39-13-27)33-26(38)32-19-9-6-16(10-18(19)28)23-22-24(29)30-14-31-25(22)36(3)35-23/h4-11,14H,12-13H2,1-3H3,(H2,29,30,31)(H2,32,33,38)
• InChIKey: LVVDZWHCLBEGGD-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 137.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.02
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]-3-[3-(3-methyloxetan-3-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea?

The IUPAC name of 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]-3-[3-(3-methyloxetan-3-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea (CID 139571136) is 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]-3-[3-(3-methyloxetan-3-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea.

What is the SMILES notation for 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]-3-[3-(3-methyloxetan-3-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea?

The canonical SMILES for 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]-3-[3-(3-methyloxetan-3-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea is Cc1ccc(-n2nc(C3(C)COC3)cc2NC(=O)Nc2ccc(-c3nn(C)c4ncnc(N)c34)cc2Cl)cc1.

What is the InChIKey of 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]-3-[3-(3-methyloxetan-3-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea?

The InChIKey is LVVDZWHCLBEGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN9O2/c1-15-4-7-17(8-5-15)37-21(11-20(34-37)27(2)12-39-13-27)33-26(38)32-19-9-6-16(10-18(19)28)23-22-24(29)30-14-31-25(22)36(3)35-23/h4-11,14H,12-13H2,1-3H3,(H2,29,30,31)(H2,32,33,38).

What are the key properties of 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]-3-[3-(3-methyloxetan-3-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea?

1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]-3-[3-(3-methyloxetan-3-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea has a molecular weight of 544.02 g/mol, XLogP of 4.69, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-chlorophenyl]-3-[3-(3-methyloxetan-3-yl)-1-(4-methylphenyl)pyrazol-5-yl]urea is sourced from PubChem (CID 139571136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).