1-(4,6-diamino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)but-3-yn-1-ol

C9H10N6O — CID 87525378

IUPAC1-(4,6-diamino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)but-3-yn-1-ol
SMILESC#CCC(O)c1[nH]nc2nc(N)nc(N)c12
InChIInChI=1S/C9H10N6O/c1-2-3-4(16)6-5-7(10)12-9(11)13-8(5)15-14-6/h1,4,16H,3H2,(H5,10,11,12,13,14,15)
InChIKeyBIZUAMCTCMTWKF-UHFFFAOYSA-N
MW218.22 g/mol
LogP-0.43
Rot. Bonds2

About 1-(4,6-diamino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)but-3-yn-1-ol

1-(4,6-diamino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)but-3-yn-1-ol (PubChem CID 87525378) has the molecular formula C9H10N6O and a molecular weight of 218.22 g/mol. Its IUPAC name is 1-(4,6-diamino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)but-3-yn-1-ol.

Molecular Properties

Compound Name1-(4,6-diamino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)but-3-yn-1-ol
PubChem CID87525378
Molecular FormulaC9H10N6O
Molecular Weight218.22 g/mol
Exact Mass218.09
IUPAC Name1-(4,6-diamino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)but-3-yn-1-ol
SMILESC#CCC(O)c1[nH]nc2nc(N)nc(N)c12
InChIInChI=1S/C9H10N6O/c1-2-3-4(16)6-5-7(10)12-9(11)13-8(5)15-14-6/h1,4,16H,3H2,(H5,10,11,12,13,14,15)
InChIKeyBIZUAMCTCMTWKF-UHFFFAOYSA-N
XLogP-0.43
TPSA126.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.22
LogP ≤ 5-0.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(4,6-diamino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)but-3-yn-1-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 1-(4,6-diamino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)but-3-yn-1-ol?
The IUPAC name of 1-(4,6-diamino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)but-3-yn-1-ol (CID 87525378) is 1-(4,6-diamino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)but-3-yn-1-ol.
What is the SMILES notation for 1-(4,6-diamino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)but-3-yn-1-ol?
The canonical SMILES for 1-(4,6-diamino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)but-3-yn-1-ol is C#CCC(O)c1[nH]nc2nc(N)nc(N)c12.
What is the InChIKey of 1-(4,6-diamino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)but-3-yn-1-ol?
The InChIKey is BIZUAMCTCMTWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N6O/c1-2-3-4(16)6-5-7(10)12-9(11)13-8(5)15-14-6/h1,4,16H,3H2,(H5,10,11,12,13,14,15).
What are the key properties of 1-(4,6-diamino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)but-3-yn-1-ol?
1-(4,6-diamino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)but-3-yn-1-ol has a molecular weight of 218.22 g/mol, XLogP of -0.43, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-diamino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)but-3-yn-1-ol is sourced from PubChem (CID 87525378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).