3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynamide

C13H14N4O2 — CID 73052070

IUPAC3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynamide
SMILESCC(C)COc1ncnc2[nH]cc(C#CC(N)=O)c12
InChIInChI=1S/C13H14N4O2/c1-8(2)6-19-13-11-9(3-4-10(14)18)5-15-12(11)16-7-17-13/h5,7-8H,6H2,1-2H3,(H2,14,18)(H,15,16,17)
InChIKeyZQACLJMUNJMDKP-UHFFFAOYSA-N
MW258.28 g/mol
LogP0.83
Rot. Bonds3

About 3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynamide

3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynamide (PubChem CID 73052070) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is 3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynamide.

Molecular Properties

Compound Name3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynamide
PubChem CID73052070
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynamide
SMILESCC(C)COc1ncnc2[nH]cc(C#CC(N)=O)c12
InChIInChI=1S/C13H14N4O2/c1-8(2)6-19-13-11-9(3-4-10(14)18)5-15-12(11)16-7-17-13/h5,7-8H,6H2,1-2H3,(H2,14,18)(H,15,16,17)
InChIKeyZQACLJMUNJMDKP-UHFFFAOYSA-N
XLogP0.83
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynamide?
The IUPAC name of 3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynamide (CID 73052070) is 3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynamide.
What is the SMILES notation for 3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynamide?
The canonical SMILES for 3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynamide is CC(C)COc1ncnc2[nH]cc(C#CC(N)=O)c12.
What is the InChIKey of 3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynamide?
The InChIKey is ZQACLJMUNJMDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c1-8(2)6-19-13-11-9(3-4-10(14)18)5-15-12(11)16-7-17-13/h5,7-8H,6H2,1-2H3,(H2,14,18)(H,15,16,17).
What are the key properties of 3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynamide?
3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynamide has a molecular weight of 258.28 g/mol, XLogP of 0.83, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynamide is sourced from PubChem (CID 73052070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).