N-[6-(4-amino-4-methylpiperidin-1-yl)-3-(3-bromo-2-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]formamide

C18H19BrClN7O — CID 166652879

About N-[6-(4-amino-4-methylpiperidin-1-yl)-3-(3-bromo-2-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]formamide

N-[6-(4-amino-4-methylpiperidin-1-yl)-3-(3-bromo-2-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]formamide (PubChem CID 166652879) has the molecular formula C18H19BrClN7O and a molecular weight of 464.76 g/mol. Its IUPAC name is N-[6-(4-amino-4-methylpiperidin-1-yl)-3-(3-bromo-2-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]formamide.

Molecular Properties

• Compound Name: N-[6-(4-amino-4-methylpiperidin-1-yl)-3-(3-bromo-2-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]formamide
• PubChem CID: 166652879
• Molecular Formula: C18H19BrClN7O
• Molecular Weight: 464.76 g/mol
• Exact Mass: 463.05
• IUPAC Name: N-[6-(4-amino-4-methylpiperidin-1-yl)-3-(3-bromo-2-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]formamide
• SMILES: CC1(N)CCN(c2nc(NC=O)c3c(-c4cccc(Br)c4Cl)[nH]nc3n2)CC1
• InChI: InChI=1S/C18H19BrClN7O/c1-18(21)5-7-27(8-6-18)17-23-15(22-9-28)12-14(25-26-16(12)24-17)10-3-2-4-11(19)13(10)20/h2-4,9H,5-8,21H2,1H3,(H2,22,23,24,25,26,28)
• InChIKey: WSZPFQHECNNLDK-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 112.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.76
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-(4-amino-4-methylpiperidin-1-yl)-3-(3-bromo-2-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]formamide?

The IUPAC name of N-[6-(4-amino-4-methylpiperidin-1-yl)-3-(3-bromo-2-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]formamide (CID 166652879) is N-[6-(4-amino-4-methylpiperidin-1-yl)-3-(3-bromo-2-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]formamide.

What is the SMILES notation for N-[6-(4-amino-4-methylpiperidin-1-yl)-3-(3-bromo-2-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]formamide?

The canonical SMILES for N-[6-(4-amino-4-methylpiperidin-1-yl)-3-(3-bromo-2-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]formamide is CC1(N)CCN(c2nc(NC=O)c3c(-c4cccc(Br)c4Cl)[nH]nc3n2)CC1.

What is the InChIKey of N-[6-(4-amino-4-methylpiperidin-1-yl)-3-(3-bromo-2-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]formamide?

The InChIKey is WSZPFQHECNNLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrClN7O/c1-18(21)5-7-27(8-6-18)17-23-15(22-9-28)12-14(25-26-16(12)24-17)10-3-2-4-11(19)13(10)20/h2-4,9H,5-8,21H2,1H3,(H2,22,23,24,25,26,28).

What are the key properties of N-[6-(4-amino-4-methylpiperidin-1-yl)-3-(3-bromo-2-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]formamide?

N-[6-(4-amino-4-methylpiperidin-1-yl)-3-(3-bromo-2-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]formamide has a molecular weight of 464.76 g/mol, XLogP of 3.32, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(4-amino-4-methylpiperidin-1-yl)-3-(3-bromo-2-chlorophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]formamide is sourced from PubChem (CID 166652879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).