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

C14H15N5O2 — CID 123430795

IUPAC3-[4-(2-cyano-2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide
SMILESCC(C)(C#N)COc1ncnc2[nH]cc(C=CC(N)=O)c12
InChIInChI=1S/C14H15N5O2/c1-14(2,6-15)7-21-13-11-9(3-4-10(16)20)5-17-12(11)18-8-19-13/h3-5,8H,7H2,1-2H3,(H2,16,20)(H,17,18,19)
InChIKeyLUHDSQDJLZLFSI-UHFFFAOYSA-N
MW285.31 g/mol
LogP1.38
Rot. Bonds5

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

3-[4-(2-cyano-2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide (PubChem CID 123430795) has the molecular formula C14H15N5O2 and a molecular weight of 285.31 g/mol. Its IUPAC name is 3-[4-(2-cyano-2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide.

Molecular Properties

Compound Name3-[4-(2-cyano-2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide
PubChem CID123430795
Molecular FormulaC14H15N5O2
Molecular Weight285.31 g/mol
Exact Mass285.12
IUPAC Name3-[4-(2-cyano-2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide
SMILESCC(C)(C#N)COc1ncnc2[nH]cc(C=CC(N)=O)c12
InChIInChI=1S/C14H15N5O2/c1-14(2,6-15)7-21-13-11-9(3-4-10(16)20)5-17-12(11)18-8-19-13/h3-5,8H,7H2,1-2H3,(H2,16,20)(H,17,18,19)
InChIKeyLUHDSQDJLZLFSI-UHFFFAOYSA-N
XLogP1.38
TPSA117.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 51.38
H-Bond Donors ≤ 52
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-cyano-2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide?
The IUPAC name of 3-[4-(2-cyano-2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide (CID 123430795) is 3-[4-(2-cyano-2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide.
What is the SMILES notation for 3-[4-(2-cyano-2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide?
The canonical SMILES for 3-[4-(2-cyano-2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide is CC(C)(C#N)COc1ncnc2[nH]cc(C=CC(N)=O)c12.
What is the InChIKey of 3-[4-(2-cyano-2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide?
The InChIKey is LUHDSQDJLZLFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O2/c1-14(2,6-15)7-21-13-11-9(3-4-10(16)20)5-17-12(11)18-8-19-13/h3-5,8H,7H2,1-2H3,(H2,16,20)(H,17,18,19).
What are the key properties of 3-[4-(2-cyano-2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide?
3-[4-(2-cyano-2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide has a molecular weight of 285.31 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-cyano-2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide is sourced from PubChem (CID 123430795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).