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

C13H16N4O3 — CID 123907187

IUPAC3-[4-(2-hydroxy-2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide
SMILESCC(C)(O)COc1ncnc2[nH]cc(C=CC(N)=O)c12
InChIInChI=1S/C13H16N4O3/c1-13(2,19)6-20-12-10-8(3-4-9(14)18)5-15-11(10)16-7-17-12/h3-5,7,19H,6H2,1-2H3,(H2,14,18)(H,15,16,17)
InChIKeyLSSSBVSRWFCJKB-UHFFFAOYSA-N
MW276.30 g/mol
LogP0.61
Rot. Bonds5

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

3-[4-(2-hydroxy-2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide (PubChem CID 123907187) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is 3-[4-(2-hydroxy-2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide.

Molecular Properties

Compound Name3-[4-(2-hydroxy-2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide
PubChem CID123907187
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name3-[4-(2-hydroxy-2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide
SMILESCC(C)(O)COc1ncnc2[nH]cc(C=CC(N)=O)c12
InChIInChI=1S/C13H16N4O3/c1-13(2,19)6-20-12-10-8(3-4-9(14)18)5-15-11(10)16-7-17-12/h3-5,7,19H,6H2,1-2H3,(H2,14,18)(H,15,16,17)
InChIKeyLSSSBVSRWFCJKB-UHFFFAOYSA-N
XLogP0.61
TPSA114.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-hydroxy-2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide?
The IUPAC name of 3-[4-(2-hydroxy-2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide (CID 123907187) is 3-[4-(2-hydroxy-2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide.
What is the SMILES notation for 3-[4-(2-hydroxy-2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide?
The canonical SMILES for 3-[4-(2-hydroxy-2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide is CC(C)(O)COc1ncnc2[nH]cc(C=CC(N)=O)c12.
What is the InChIKey of 3-[4-(2-hydroxy-2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide?
The InChIKey is LSSSBVSRWFCJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-13(2,19)6-20-12-10-8(3-4-9(14)18)5-15-11(10)16-7-17-12/h3-5,7,19H,6H2,1-2H3,(H2,14,18)(H,15,16,17).
What are the key properties of 3-[4-(2-hydroxy-2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide?
3-[4-(2-hydroxy-2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide has a molecular weight of 276.30 g/mol, XLogP of 0.61, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-hydroxy-2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide is sourced from PubChem (CID 123907187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).