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

C14H18N4O2 — CID 90026948

IUPAC(E)-4-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-enamide
SMILESCC(C)COc1ncnc2[nH]cc(C/C=C/C(N)=O)c12
InChIInChI=1S/C14H18N4O2/c1-9(2)7-20-14-12-10(4-3-5-11(15)19)6-16-13(12)17-8-18-14/h3,5-6,8-9H,4,7H2,1-2H3,(H2,15,19)(H,16,17,18)/b5-3+
InChIKeyHNRZIHVCJQLPHG-HWKANZROSA-N
MW274.32 g/mol
LogP1.58
Rot. Bonds6

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

(E)-4-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-enamide (PubChem CID 90026948) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is (E)-4-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-4-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-enamide
PubChem CID90026948
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name(E)-4-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-enamide
SMILESCC(C)COc1ncnc2[nH]cc(C/C=C/C(N)=O)c12
InChIInChI=1S/C14H18N4O2/c1-9(2)7-20-14-12-10(4-3-5-11(15)19)6-16-13(12)17-8-18-14/h3,5-6,8-9H,4,7H2,1-2H3,(H2,15,19)(H,16,17,18)/b5-3+
InChIKeyHNRZIHVCJQLPHG-HWKANZROSA-N
XLogP1.58
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (E)-4-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-enamide?
The IUPAC name of (E)-4-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-enamide (CID 90026948) is (E)-4-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-enamide.
What is the SMILES notation for (E)-4-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-enamide?
The canonical SMILES for (E)-4-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-enamide is CC(C)COc1ncnc2[nH]cc(C/C=C/C(N)=O)c12.
What is the InChIKey of (E)-4-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-enamide?
The InChIKey is HNRZIHVCJQLPHG-HWKANZROSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-9(2)7-20-14-12-10(4-3-5-11(15)19)6-16-13(12)17-8-18-14/h3,5-6,8-9H,4,7H2,1-2H3,(H2,15,19)(H,16,17,18)/b5-3+.
What are the key properties of (E)-4-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-enamide?
(E)-4-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-enamide has a molecular weight of 274.32 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-enamide is sourced from PubChem (CID 90026948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).