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

C14H17N3O2 — CID 73052069

IUPAC(E)-4-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-3-en-2-one
SMILESCC(=O)/C=C/c1c[nH]c2ncnc(OCC(C)C)c12
InChIInChI=1S/C14H17N3O2/c1-9(2)7-19-14-12-11(5-4-10(3)18)6-15-13(12)16-8-17-14/h4-6,8-9H,7H2,1-3H3,(H,15,16,17)/b5-4+
InChIKeyXGQCOOMJAUFAOT-SNAWJCMRSA-N
MW259.31 g/mol
LogP2.59
Rot. Bonds5

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

(E)-4-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-3-en-2-one (PubChem CID 73052069) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is (E)-4-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-3-en-2-one
PubChem CID73052069
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name(E)-4-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-3-en-2-one
SMILESCC(=O)/C=C/c1c[nH]c2ncnc(OCC(C)C)c12
InChIInChI=1S/C14H17N3O2/c1-9(2)7-19-14-12-11(5-4-10(3)18)6-15-13(12)16-8-17-14/h4-6,8-9H,7H2,1-3H3,(H,15,16,17)/b5-4+
InChIKeyXGQCOOMJAUFAOT-SNAWJCMRSA-N
XLogP2.59
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.59
H-Bond Donors ≤ 51
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-3-en-2-one?
The IUPAC name of (E)-4-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-3-en-2-one (CID 73052069) is (E)-4-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-3-en-2-one.
What is the SMILES notation for (E)-4-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-3-en-2-one?
The canonical SMILES for (E)-4-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-3-en-2-one is CC(=O)/C=C/c1c[nH]c2ncnc(OCC(C)C)c12.
What is the InChIKey of (E)-4-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-3-en-2-one?
The InChIKey is XGQCOOMJAUFAOT-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-9(2)7-19-14-12-11(5-4-10(3)18)6-15-13(12)16-8-17-14/h4-6,8-9H,7H2,1-3H3,(H,15,16,17)/b5-4+.
What are the key properties of (E)-4-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-3-en-2-one?
(E)-4-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-3-en-2-one has a molecular weight of 259.31 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 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-3-en-2-one is sourced from PubChem (CID 73052069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).