3-(3-methoxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidine-2,4-diamine

C9H10N6O — CID 22145362

IUPAC3-(3-methoxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidine-2,4-diamine
SMILESCOCC#Cc1c2c(N)ncnc2nn1N
InChIInChI=1S/C9H10N6O/c1-16-4-2-3-6-7-8(10)12-5-13-9(7)14-15(6)11/h5H,4,11H2,1H3,(H2,10,12,13,14)
InChIKeyDLJSDLWYAFNLRF-UHFFFAOYSA-N
MW218.22 g/mol
LogP-0.88
Rot. Bonds1

About 3-(3-methoxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidine-2,4-diamine

3-(3-methoxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidine-2,4-diamine (PubChem CID 22145362) has the molecular formula C9H10N6O and a molecular weight of 218.22 g/mol. Its IUPAC name is 3-(3-methoxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name3-(3-methoxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidine-2,4-diamine
PubChem CID22145362
Molecular FormulaC9H10N6O
Molecular Weight218.22 g/mol
Exact Mass218.09
IUPAC Name3-(3-methoxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidine-2,4-diamine
SMILESCOCC#Cc1c2c(N)ncnc2nn1N
InChIInChI=1S/C9H10N6O/c1-16-4-2-3-6-7-8(10)12-5-13-9(7)14-15(6)11/h5H,4,11H2,1H3,(H2,10,12,13,14)
InChIKeyDLJSDLWYAFNLRF-UHFFFAOYSA-N
XLogP-0.88
TPSA104.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.22
LogP ≤ 5-0.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 3-(3-methoxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidine-2,4-diamine?
The IUPAC name of 3-(3-methoxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidine-2,4-diamine (CID 22145362) is 3-(3-methoxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 3-(3-methoxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidine-2,4-diamine?
The canonical SMILES for 3-(3-methoxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidine-2,4-diamine is COCC#Cc1c2c(N)ncnc2nn1N.
What is the InChIKey of 3-(3-methoxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidine-2,4-diamine?
The InChIKey is DLJSDLWYAFNLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N6O/c1-16-4-2-3-6-7-8(10)12-5-13-9(7)14-15(6)11/h5H,4,11H2,1H3,(H2,10,12,13,14).
What are the key properties of 3-(3-methoxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidine-2,4-diamine?
3-(3-methoxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidine-2,4-diamine has a molecular weight of 218.22 g/mol, XLogP of -0.88, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 22145362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).