N-[(4-bromo-2-chlorophenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine

C13H11BrClN5 — CID 47446344

IUPACN-[(4-bromo-2-chlorophenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCn1ncc2c(NCc3ccc(Br)cc3Cl)ncnc21
InChIInChI=1S/C13H11BrClN5/c1-20-13-10(6-19-20)12(17-7-18-13)16-5-8-2-3-9(14)4-11(8)15/h2-4,6-7H,5H2,1H3,(H,16,17,18)
InChIKeyLUPINVNTAHVXGG-UHFFFAOYSA-N
MW352.62 g/mol
LogP3.39
Rot. Bonds3

About N-[(4-bromo-2-chlorophenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine

N-[(4-bromo-2-chlorophenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 47446344) has the molecular formula C13H11BrClN5 and a molecular weight of 352.62 g/mol. Its IUPAC name is N-[(4-bromo-2-chlorophenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(4-bromo-2-chlorophenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID47446344
Molecular FormulaC13H11BrClN5
Molecular Weight352.62 g/mol
Exact Mass350.99
IUPAC NameN-[(4-bromo-2-chlorophenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCn1ncc2c(NCc3ccc(Br)cc3Cl)ncnc21
InChIInChI=1S/C13H11BrClN5/c1-20-13-10(6-19-20)12(17-7-18-13)16-5-8-2-3-9(14)4-11(8)15/h2-4,6-7H,5H2,1H3,(H,16,17,18)
InChIKeyLUPINVNTAHVXGG-UHFFFAOYSA-N
XLogP3.39
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.62
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-chlorophenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-[(4-bromo-2-chlorophenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine (CID 47446344) is N-[(4-bromo-2-chlorophenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(4-bromo-2-chlorophenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[(4-bromo-2-chlorophenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine is Cn1ncc2c(NCc3ccc(Br)cc3Cl)ncnc21.
What is the InChIKey of N-[(4-bromo-2-chlorophenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is LUPINVNTAHVXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClN5/c1-20-13-10(6-19-20)12(17-7-18-13)16-5-8-2-3-9(14)4-11(8)15/h2-4,6-7H,5H2,1H3,(H,16,17,18).
What are the key properties of N-[(4-bromo-2-chlorophenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
N-[(4-bromo-2-chlorophenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 352.62 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-chlorophenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 47446344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).