N-[[1-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-(4-chlorophenyl)methyl]-N',N'-diethyl-N-methylethane-1,2-diamine

C24H33BrClN7 — CID 11642304

About N-[[1-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-(4-chlorophenyl)methyl]-N',N'-diethyl-N-methylethane-1,2-diamine

N-[[1-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-(4-chlorophenyl)methyl]-N',N'-diethyl-N-methylethane-1,2-diamine (PubChem CID 11642304) has the molecular formula C24H33BrClN7 and a molecular weight of 534.93 g/mol. Its IUPAC name is N-[[1-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-(4-chlorophenyl)methyl]-N',N'-diethyl-N-methylethane-1,2-diamine.

Molecular Properties

• Compound Name: N-[[1-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-(4-chlorophenyl)methyl]-N',N'-diethyl-N-methylethane-1,2-diamine
• PubChem CID: 11642304
• Molecular Formula: C24H33BrClN7
• Molecular Weight: 534.93 g/mol
• Exact Mass: 533.17
• IUPAC Name: N-[[1-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-(4-chlorophenyl)methyl]-N',N'-diethyl-N-methylethane-1,2-diamine
• SMILES: CCN(CC)CCN(C)C(c1ccc(Cl)cc1)C1CCN(c2ncnc3n[nH]c(Br)c23)CC1
• InChI: InChI=1S/C24H33BrClN7/c1-4-32(5-2)15-14-31(3)21(17-6-8-19(26)9-7-17)18-10-12-33(13-11-18)24-20-22(25)29-30-23(20)27-16-28-24/h6-9,16,18,21H,4-5,10-15H2,1-3H3,(H,27,28,29,30)
• InChIKey: ZZLZPBLIUVLCTK-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 64.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.93
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-(4-chlorophenyl)methyl]-N',N'-diethyl-N-methylethane-1,2-diamine?

The IUPAC name of N-[[1-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-(4-chlorophenyl)methyl]-N',N'-diethyl-N-methylethane-1,2-diamine (CID 11642304) is N-[[1-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-(4-chlorophenyl)methyl]-N',N'-diethyl-N-methylethane-1,2-diamine.

What is the SMILES notation for N-[[1-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-(4-chlorophenyl)methyl]-N',N'-diethyl-N-methylethane-1,2-diamine?

The canonical SMILES for N-[[1-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-(4-chlorophenyl)methyl]-N',N'-diethyl-N-methylethane-1,2-diamine is CCN(CC)CCN(C)C(c1ccc(Cl)cc1)C1CCN(c2ncnc3n[nH]c(Br)c23)CC1.

What is the InChIKey of N-[[1-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-(4-chlorophenyl)methyl]-N',N'-diethyl-N-methylethane-1,2-diamine?

The InChIKey is ZZLZPBLIUVLCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33BrClN7/c1-4-32(5-2)15-14-31(3)21(17-6-8-19(26)9-7-17)18-10-12-33(13-11-18)24-20-22(25)29-30-23(20)27-16-28-24/h6-9,16,18,21H,4-5,10-15H2,1-3H3,(H,27,28,29,30).

What are the key properties of N-[[1-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-(4-chlorophenyl)methyl]-N',N'-diethyl-N-methylethane-1,2-diamine?

N-[[1-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-(4-chlorophenyl)methyl]-N',N'-diethyl-N-methylethane-1,2-diamine has a molecular weight of 534.93 g/mol, XLogP of 5.00, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-4-yl]-(4-chlorophenyl)methyl]-N',N'-diethyl-N-methylethane-1,2-diamine is sourced from PubChem (CID 11642304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).