1-[[1-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-(4-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]urea

C22H28BrClN8O — CID 154339843

About 1-[[1-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-(4-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]urea

1-[[1-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-(4-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]urea (PubChem CID 154339843) has the molecular formula C22H28BrClN8O and a molecular weight of 535.88 g/mol. Its IUPAC name is 1-[[1-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-(4-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]urea.

Molecular Properties

• Compound Name: 1-[[1-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-(4-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]urea
• PubChem CID: 154339843
• Molecular Formula: C22H28BrClN8O
• Molecular Weight: 535.88 g/mol
• Exact Mass: 534.13
• IUPAC Name: 1-[[1-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-(4-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]urea
• SMILES: CN(C)CCN(C(N)=O)C(c1ccc(Cl)cc1)C1CCN(c2ncnc3n[nH]c(Br)c23)CC1
• InChI: InChI=1S/C22H28BrClN8O/c1-30(2)11-12-32(22(25)33)18(14-3-5-16(24)6-4-14)15-7-9-31(10-8-15)21-17-19(23)28-29-20(17)26-13-27-21/h3-6,13,15,18H,7-12H2,1-2H3,(H2,25,33)(H,26,27,28,29)
• InChIKey: BIJCHRXRGHEMQV-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 107.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.88
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-(4-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]urea?

The IUPAC name of 1-[[1-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-(4-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]urea (CID 154339843) is 1-[[1-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-(4-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]urea.

What is the SMILES notation for 1-[[1-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-(4-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]urea?

The canonical SMILES for 1-[[1-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-(4-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]urea is CN(C)CCN(C(N)=O)C(c1ccc(Cl)cc1)C1CCN(c2ncnc3n[nH]c(Br)c23)CC1.

What is the InChIKey of 1-[[1-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-(4-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]urea?

The InChIKey is BIJCHRXRGHEMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrClN8O/c1-30(2)11-12-32(22(25)33)18(14-3-5-16(24)6-4-14)15-7-9-31(10-8-15)21-17-19(23)28-29-20(17)26-13-27-21/h3-6,13,15,18H,7-12H2,1-2H3,(H2,25,33)(H,26,27,28,29).

What are the key properties of 1-[[1-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-(4-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]urea?

1-[[1-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-(4-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]urea has a molecular weight of 535.88 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-(4-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]urea is sourced from PubChem (CID 154339843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).