(E)-5-(4-butan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)pent-3-en-2-one

C15H19N3O2 — CID 118236935

IUPAC(E)-5-(4-butan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)pent-3-en-2-one
SMILESCCC(C)Oc1ncnc2[nH]cc(C/C=C/C(C)=O)c12
InChIInChI=1S/C15H19N3O2/c1-4-11(3)20-15-13-12(7-5-6-10(2)19)8-16-14(13)17-9-18-15/h5-6,8-9,11H,4,7H2,1-3H3,(H,16,17,18)/b6-5+
InChIKeySVBDNTKZJSKEFU-AATRIKPKSA-N
MW273.34 g/mol
LogP2.82
Rot. Bonds6

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

(E)-5-(4-butan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)pent-3-en-2-one (PubChem CID 118236935) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is (E)-5-(4-butan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)pent-3-en-2-one.

Molecular Properties

Compound Name(E)-5-(4-butan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)pent-3-en-2-one
PubChem CID118236935
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name(E)-5-(4-butan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)pent-3-en-2-one
SMILESCCC(C)Oc1ncnc2[nH]cc(C/C=C/C(C)=O)c12
InChIInChI=1S/C15H19N3O2/c1-4-11(3)20-15-13-12(7-5-6-10(2)19)8-16-14(13)17-9-18-15/h5-6,8-9,11H,4,7H2,1-3H3,(H,16,17,18)/b6-5+
InChIKeySVBDNTKZJSKEFU-AATRIKPKSA-N
XLogP2.82
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.82
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)-5-(4-butan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)pent-3-en-2-one?
The IUPAC name of (E)-5-(4-butan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)pent-3-en-2-one (CID 118236935) is (E)-5-(4-butan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)pent-3-en-2-one.
What is the SMILES notation for (E)-5-(4-butan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)pent-3-en-2-one?
The canonical SMILES for (E)-5-(4-butan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)pent-3-en-2-one is CCC(C)Oc1ncnc2[nH]cc(C/C=C/C(C)=O)c12.
What is the InChIKey of (E)-5-(4-butan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)pent-3-en-2-one?
The InChIKey is SVBDNTKZJSKEFU-AATRIKPKSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-4-11(3)20-15-13-12(7-5-6-10(2)19)8-16-14(13)17-9-18-15/h5-6,8-9,11H,4,7H2,1-3H3,(H,16,17,18)/b6-5+.
What are the key properties of (E)-5-(4-butan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)pent-3-en-2-one?
(E)-5-(4-butan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)pent-3-en-2-one has a molecular weight of 273.34 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(4-butan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)pent-3-en-2-one is sourced from PubChem (CID 118236935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).