(E)-3-(4-butan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enamide

C13H16N4O2 — CID 73051743

IUPAC(E)-3-(4-butan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enamide
SMILESCCC(C)Oc1ncnc2[nH]cc(/C=C/C(N)=O)c12
InChIInChI=1S/C13H16N4O2/c1-3-8(2)19-13-11-9(4-5-10(14)18)6-15-12(11)16-7-17-13/h4-8H,3H2,1-2H3,(H2,14,18)(H,15,16,17)/b5-4+
InChIKeyJURMELNKITYBRM-SNAWJCMRSA-N
MW260.30 g/mol
LogP1.63
Rot. Bonds5

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

(E)-3-(4-butan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enamide (PubChem CID 73051743) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is (E)-3-(4-butan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-butan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enamide
PubChem CID73051743
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name(E)-3-(4-butan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enamide
SMILESCCC(C)Oc1ncnc2[nH]cc(/C=C/C(N)=O)c12
InChIInChI=1S/C13H16N4O2/c1-3-8(2)19-13-11-9(4-5-10(14)18)6-15-12(11)16-7-17-13/h4-8H,3H2,1-2H3,(H2,14,18)(H,15,16,17)/b5-4+
InChIKeyJURMELNKITYBRM-SNAWJCMRSA-N
XLogP1.63
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.63
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)-3-(4-butan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enamide?
The IUPAC name of (E)-3-(4-butan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enamide (CID 73051743) is (E)-3-(4-butan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-butan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-butan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enamide is CCC(C)Oc1ncnc2[nH]cc(/C=C/C(N)=O)c12.
What is the InChIKey of (E)-3-(4-butan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enamide?
The InChIKey is JURMELNKITYBRM-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-3-8(2)19-13-11-9(4-5-10(14)18)6-15-12(11)16-7-17-13/h4-8H,3H2,1-2H3,(H2,14,18)(H,15,16,17)/b5-4+.
What are the key properties of (E)-3-(4-butan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enamide?
(E)-3-(4-butan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enamide has a molecular weight of 260.30 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-butan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enamide is sourced from PubChem (CID 73051743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).