4-[6-amino-8-(2,5-difluorophenyl)-9-propylpurin-2-yl]-2-methylbut-3-yn-2-ol

C19H19F2N5O — CID 20593945

IUPAC4-[6-amino-8-(2,5-difluorophenyl)-9-propylpurin-2-yl]-2-methylbut-3-yn-2-ol
SMILESCCCn1c(-c2cc(F)ccc2F)nc2c(N)nc(C#CC(C)(C)O)nc21
InChIInChI=1S/C19H19F2N5O/c1-4-9-26-17(12-10-11(20)5-6-13(12)21)25-15-16(22)23-14(24-18(15)26)7-8-19(2,3)27/h5-6,10,27H,4,9H2,1-3H3,(H2,22,23,24)
InChIKeyJAAKWBQBOJHSAM-UHFFFAOYSA-N
MW371.39 g/mol
LogP2.89
Rot. Bonds3

About 4-[6-amino-8-(2,5-difluorophenyl)-9-propylpurin-2-yl]-2-methylbut-3-yn-2-ol

4-[6-amino-8-(2,5-difluorophenyl)-9-propylpurin-2-yl]-2-methylbut-3-yn-2-ol (PubChem CID 20593945) has the molecular formula C19H19F2N5O and a molecular weight of 371.39 g/mol. Its IUPAC name is 4-[6-amino-8-(2,5-difluorophenyl)-9-propylpurin-2-yl]-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-[6-amino-8-(2,5-difluorophenyl)-9-propylpurin-2-yl]-2-methylbut-3-yn-2-ol
PubChem CID20593945
Molecular FormulaC19H19F2N5O
Molecular Weight371.39 g/mol
Exact Mass371.16
IUPAC Name4-[6-amino-8-(2,5-difluorophenyl)-9-propylpurin-2-yl]-2-methylbut-3-yn-2-ol
SMILESCCCn1c(-c2cc(F)ccc2F)nc2c(N)nc(C#CC(C)(C)O)nc21
InChIInChI=1S/C19H19F2N5O/c1-4-9-26-17(12-10-11(20)5-6-13(12)21)25-15-16(22)23-14(24-18(15)26)7-8-19(2,3)27/h5-6,10,27H,4,9H2,1-3H3,(H2,22,23,24)
InChIKeyJAAKWBQBOJHSAM-UHFFFAOYSA-N
XLogP2.89
TPSA89.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[6-amino-8-(2,5-difluorophenyl)-9-propylpurin-2-yl]-2-methylbut-3-yn-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[6-amino-8-(2,5-difluorophenyl)-9-propylpurin-2-yl]-2-methylbut-3-yn-2-ol?
The IUPAC name of 4-[6-amino-8-(2,5-difluorophenyl)-9-propylpurin-2-yl]-2-methylbut-3-yn-2-ol (CID 20593945) is 4-[6-amino-8-(2,5-difluorophenyl)-9-propylpurin-2-yl]-2-methylbut-3-yn-2-ol.
What is the SMILES notation for 4-[6-amino-8-(2,5-difluorophenyl)-9-propylpurin-2-yl]-2-methylbut-3-yn-2-ol?
The canonical SMILES for 4-[6-amino-8-(2,5-difluorophenyl)-9-propylpurin-2-yl]-2-methylbut-3-yn-2-ol is CCCn1c(-c2cc(F)ccc2F)nc2c(N)nc(C#CC(C)(C)O)nc21.
What is the InChIKey of 4-[6-amino-8-(2,5-difluorophenyl)-9-propylpurin-2-yl]-2-methylbut-3-yn-2-ol?
The InChIKey is JAAKWBQBOJHSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N5O/c1-4-9-26-17(12-10-11(20)5-6-13(12)21)25-15-16(22)23-14(24-18(15)26)7-8-19(2,3)27/h5-6,10,27H,4,9H2,1-3H3,(H2,22,23,24).
What are the key properties of 4-[6-amino-8-(2,5-difluorophenyl)-9-propylpurin-2-yl]-2-methylbut-3-yn-2-ol?
4-[6-amino-8-(2,5-difluorophenyl)-9-propylpurin-2-yl]-2-methylbut-3-yn-2-ol has a molecular weight of 371.39 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-amino-8-(2,5-difluorophenyl)-9-propylpurin-2-yl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 20593945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).