N-(3-bromophenyl)-2-heptylpyrazolo[3,4-d]pyrimidin-4-amine

C18H22BrN5 — CID 171989698

IUPACN-(3-bromophenyl)-2-heptylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCCCCCCn1cc2c(Nc3cccc(Br)c3)ncnc2n1
InChIInChI=1S/C18H22BrN5/c1-2-3-4-5-6-10-24-12-16-17(20-13-21-18(16)23-24)22-15-9-7-8-14(19)11-15/h7-9,11-13H,2-6,10H2,1H3,(H,20,21,22,23)
InChIKeyLDGRXMMACCGHTK-UHFFFAOYSA-N
MW388.31 g/mol
LogP5.30
Rot. Bonds8

About N-(3-bromophenyl)-2-heptylpyrazolo[3,4-d]pyrimidin-4-amine

N-(3-bromophenyl)-2-heptylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 171989698) has the molecular formula C18H22BrN5 and a molecular weight of 388.31 g/mol. Its IUPAC name is N-(3-bromophenyl)-2-heptylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(3-bromophenyl)-2-heptylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID171989698
Molecular FormulaC18H22BrN5
Molecular Weight388.31 g/mol
Exact Mass387.11
IUPAC NameN-(3-bromophenyl)-2-heptylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCCCCCCn1cc2c(Nc3cccc(Br)c3)ncnc2n1
InChIInChI=1S/C18H22BrN5/c1-2-3-4-5-6-10-24-12-16-17(20-13-21-18(16)23-24)22-15-9-7-8-14(19)11-15/h7-9,11-13H,2-6,10H2,1H3,(H,20,21,22,23)
InChIKeyLDGRXMMACCGHTK-UHFFFAOYSA-N
XLogP5.30
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.31
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-2-heptylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-(3-bromophenyl)-2-heptylpyrazolo[3,4-d]pyrimidin-4-amine (CID 171989698) is N-(3-bromophenyl)-2-heptylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-(3-bromophenyl)-2-heptylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-(3-bromophenyl)-2-heptylpyrazolo[3,4-d]pyrimidin-4-amine is CCCCCCCn1cc2c(Nc3cccc(Br)c3)ncnc2n1.
What is the InChIKey of N-(3-bromophenyl)-2-heptylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is LDGRXMMACCGHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN5/c1-2-3-4-5-6-10-24-12-16-17(20-13-21-18(16)23-24)22-15-9-7-8-14(19)11-15/h7-9,11-13H,2-6,10H2,1H3,(H,20,21,22,23).
What are the key properties of N-(3-bromophenyl)-2-heptylpyrazolo[3,4-d]pyrimidin-4-amine?
N-(3-bromophenyl)-2-heptylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 388.31 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-2-heptylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 171989698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).