2-[[1-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-(4-chloro-3-fluorophenyl)methoxy]-N,N-dimethylethanamine

C21H25BrClFN6O — CID 66696866

About 2-[[1-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-(4-chloro-3-fluorophenyl)methoxy]-N,N-dimethylethanamine

2-[[1-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-(4-chloro-3-fluorophenyl)methoxy]-N,N-dimethylethanamine (PubChem CID 66696866) has the molecular formula C21H25BrClFN6O and a molecular weight of 511.83 g/mol. Its IUPAC name is 2-[[1-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-(4-chloro-3-fluorophenyl)methoxy]-N,N-dimethylethanamine.

Molecular Properties

• Compound Name: 2-[[1-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-(4-chloro-3-fluorophenyl)methoxy]-N,N-dimethylethanamine
• PubChem CID: 66696866
• Molecular Formula: C21H25BrClFN6O
• Molecular Weight: 511.83 g/mol
• Exact Mass: 510.09
• IUPAC Name: 2-[[1-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-(4-chloro-3-fluorophenyl)methoxy]-N,N-dimethylethanamine
• SMILES: CN(C)CCOC(c1ccc(Cl)c(F)c1)C1CCN(c2ncnc3n[nH]c(Br)c23)CC1
• InChI: InChI=1S/C21H25BrClFN6O/c1-29(2)9-10-31-18(14-3-4-15(23)16(24)11-14)13-5-7-30(8-6-13)21-17-19(22)27-28-20(17)25-12-26-21/h3-4,11-13,18H,5-10H2,1-2H3,(H,25,26,27,28)
• InChIKey: UQDHVMMMXQWODH-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 70.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.83
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-(4-chloro-3-fluorophenyl)methoxy]-N,N-dimethylethanamine?

The IUPAC name of 2-[[1-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-(4-chloro-3-fluorophenyl)methoxy]-N,N-dimethylethanamine (CID 66696866) is 2-[[1-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-(4-chloro-3-fluorophenyl)methoxy]-N,N-dimethylethanamine.

What is the SMILES notation for 2-[[1-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-(4-chloro-3-fluorophenyl)methoxy]-N,N-dimethylethanamine?

The canonical SMILES for 2-[[1-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-(4-chloro-3-fluorophenyl)methoxy]-N,N-dimethylethanamine is CN(C)CCOC(c1ccc(Cl)c(F)c1)C1CCN(c2ncnc3n[nH]c(Br)c23)CC1.

What is the InChIKey of 2-[[1-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-(4-chloro-3-fluorophenyl)methoxy]-N,N-dimethylethanamine?

The InChIKey is UQDHVMMMXQWODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrClFN6O/c1-29(2)9-10-31-18(14-3-4-15(23)16(24)11-14)13-5-7-30(8-6-13)21-17-19(22)27-28-20(17)25-12-26-21/h3-4,11-13,18H,5-10H2,1-2H3,(H,25,26,27,28).

What are the key properties of 2-[[1-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-(4-chloro-3-fluorophenyl)methoxy]-N,N-dimethylethanamine?

2-[[1-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-(4-chloro-3-fluorophenyl)methoxy]-N,N-dimethylethanamine has a molecular weight of 511.83 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-(4-chloro-3-fluorophenyl)methoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 66696866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).