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

C9H10N6O — CID 22145348

IUPAC4-(4,6-diamino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)but-3-yn-1-ol
SMILESNc1nc(N)c2c(C#CCCO)[nH]nc2n1
InChIInChI=1S/C9H10N6O/c10-7-6-5(3-1-2-4-16)14-15-8(6)13-9(11)12-7/h16H,2,4H2,(H5,10,11,12,13,14,15)
InChIKeyMMENTUOUUSGDOP-UHFFFAOYSA-N
MW218.22 g/mol
LogP-0.75
Rot. Bonds1

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

4-(4,6-diamino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)but-3-yn-1-ol (PubChem CID 22145348) has the molecular formula C9H10N6O and a molecular weight of 218.22 g/mol. Its IUPAC name is 4-(4,6-diamino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)but-3-yn-1-ol.

Molecular Properties

Compound Name4-(4,6-diamino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)but-3-yn-1-ol
PubChem CID22145348
Molecular FormulaC9H10N6O
Molecular Weight218.22 g/mol
Exact Mass218.09
IUPAC Name4-(4,6-diamino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)but-3-yn-1-ol
SMILESNc1nc(N)c2c(C#CCCO)[nH]nc2n1
InChIInChI=1S/C9H10N6O/c10-7-6-5(3-1-2-4-16)14-15-8(6)13-9(11)12-7/h16H,2,4H2,(H5,10,11,12,13,14,15)
InChIKeyMMENTUOUUSGDOP-UHFFFAOYSA-N
XLogP-0.75
TPSA126.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.22
LogP ≤ 5-0.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4,6-diamino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)but-3-yn-1-ol?
The IUPAC name of 4-(4,6-diamino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)but-3-yn-1-ol (CID 22145348) is 4-(4,6-diamino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)but-3-yn-1-ol.
What is the SMILES notation for 4-(4,6-diamino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)but-3-yn-1-ol?
The canonical SMILES for 4-(4,6-diamino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)but-3-yn-1-ol is Nc1nc(N)c2c(C#CCCO)[nH]nc2n1.
What is the InChIKey of 4-(4,6-diamino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)but-3-yn-1-ol?
The InChIKey is MMENTUOUUSGDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N6O/c10-7-6-5(3-1-2-4-16)14-15-8(6)13-9(11)12-7/h16H,2,4H2,(H5,10,11,12,13,14,15).
What are the key properties of 4-(4,6-diamino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)but-3-yn-1-ol?
4-(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 -0.75, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,6-diamino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)but-3-yn-1-ol is sourced from PubChem (CID 22145348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).