2-[1-amino-2-(3-fluorophenyl)ethyl]-9-propyl-8-pyrazol-1-ylpurin-6-amine

C19H21FN8 — CID 25255629

IUPAC2-[1-amino-2-(3-fluorophenyl)ethyl]-9-propyl-8-pyrazol-1-ylpurin-6-amine
SMILESCCCn1c(-n2cccn2)nc2c(N)nc(C(N)Cc3cccc(F)c3)nc21
InChIInChI=1S/C19H21FN8/c1-2-8-27-18-15(24-19(27)28-9-4-7-23-28)16(22)25-17(26-18)14(21)11-12-5-3-6-13(20)10-12/h3-7,9-10,14H,2,8,11,21H2,1H3,(H2,22,25,26)
InChIKeyPBQVCBAUVAEVHJ-UHFFFAOYSA-N
MW380.43 g/mol
LogP2.39
Rot. Bonds6

About 2-[1-amino-2-(3-fluorophenyl)ethyl]-9-propyl-8-pyrazol-1-ylpurin-6-amine

2-[1-amino-2-(3-fluorophenyl)ethyl]-9-propyl-8-pyrazol-1-ylpurin-6-amine (PubChem CID 25255629) has the molecular formula C19H21FN8 and a molecular weight of 380.43 g/mol. Its IUPAC name is 2-[1-amino-2-(3-fluorophenyl)ethyl]-9-propyl-8-pyrazol-1-ylpurin-6-amine.

Molecular Properties

Compound Name2-[1-amino-2-(3-fluorophenyl)ethyl]-9-propyl-8-pyrazol-1-ylpurin-6-amine
PubChem CID25255629
Molecular FormulaC19H21FN8
Molecular Weight380.43 g/mol
Exact Mass380.19
IUPAC Name2-[1-amino-2-(3-fluorophenyl)ethyl]-9-propyl-8-pyrazol-1-ylpurin-6-amine
SMILESCCCn1c(-n2cccn2)nc2c(N)nc(C(N)Cc3cccc(F)c3)nc21
InChIInChI=1S/C19H21FN8/c1-2-8-27-18-15(24-19(27)28-9-4-7-23-28)16(22)25-17(26-18)14(21)11-12-5-3-6-13(20)10-12/h3-7,9-10,14H,2,8,11,21H2,1H3,(H2,22,25,26)
InChIKeyPBQVCBAUVAEVHJ-UHFFFAOYSA-N
XLogP2.39
TPSA113.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-amino-2-(3-fluorophenyl)ethyl]-9-propyl-8-pyrazol-1-ylpurin-6-amine?
The IUPAC name of 2-[1-amino-2-(3-fluorophenyl)ethyl]-9-propyl-8-pyrazol-1-ylpurin-6-amine (CID 25255629) is 2-[1-amino-2-(3-fluorophenyl)ethyl]-9-propyl-8-pyrazol-1-ylpurin-6-amine.
What is the SMILES notation for 2-[1-amino-2-(3-fluorophenyl)ethyl]-9-propyl-8-pyrazol-1-ylpurin-6-amine?
The canonical SMILES for 2-[1-amino-2-(3-fluorophenyl)ethyl]-9-propyl-8-pyrazol-1-ylpurin-6-amine is CCCn1c(-n2cccn2)nc2c(N)nc(C(N)Cc3cccc(F)c3)nc21.
What is the InChIKey of 2-[1-amino-2-(3-fluorophenyl)ethyl]-9-propyl-8-pyrazol-1-ylpurin-6-amine?
The InChIKey is PBQVCBAUVAEVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN8/c1-2-8-27-18-15(24-19(27)28-9-4-7-23-28)16(22)25-17(26-18)14(21)11-12-5-3-6-13(20)10-12/h3-7,9-10,14H,2,8,11,21H2,1H3,(H2,22,25,26).
What are the key properties of 2-[1-amino-2-(3-fluorophenyl)ethyl]-9-propyl-8-pyrazol-1-ylpurin-6-amine?
2-[1-amino-2-(3-fluorophenyl)ethyl]-9-propyl-8-pyrazol-1-ylpurin-6-amine has a molecular weight of 380.43 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-amino-2-(3-fluorophenyl)ethyl]-9-propyl-8-pyrazol-1-ylpurin-6-amine is sourced from PubChem (CID 25255629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).