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

C12H14N4O2 — CID 73051904

IUPAC(E)-3-(4-propoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enamide
SMILESCCCOc1ncnc2[nH]cc(/C=C/C(N)=O)c12
InChIInChI=1S/C12H14N4O2/c1-2-5-18-12-10-8(3-4-9(13)17)6-14-11(10)15-7-16-12/h3-4,6-7H,2,5H2,1H3,(H2,13,17)(H,14,15,16)/b4-3+
InChIKeyPZPZZBSXXDLNMN-ONEGZZNKSA-N
MW246.27 g/mol
LogP1.25
Rot. Bonds5

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

(E)-3-(4-propoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enamide (PubChem CID 73051904) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is (E)-3-(4-propoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-propoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enamide
PubChem CID73051904
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name(E)-3-(4-propoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enamide
SMILESCCCOc1ncnc2[nH]cc(/C=C/C(N)=O)c12
InChIInChI=1S/C12H14N4O2/c1-2-5-18-12-10-8(3-4-9(13)17)6-14-11(10)15-7-16-12/h3-4,6-7H,2,5H2,1H3,(H2,13,17)(H,14,15,16)/b4-3+
InChIKeyPZPZZBSXXDLNMN-ONEGZZNKSA-N
XLogP1.25
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.25
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-propoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enamide?
The IUPAC name of (E)-3-(4-propoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enamide (CID 73051904) is (E)-3-(4-propoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-propoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-propoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enamide is CCCOc1ncnc2[nH]cc(/C=C/C(N)=O)c12.
What is the InChIKey of (E)-3-(4-propoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enamide?
The InChIKey is PZPZZBSXXDLNMN-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-2-5-18-12-10-8(3-4-9(13)17)6-14-11(10)15-7-16-12/h3-4,6-7H,2,5H2,1H3,(H2,13,17)(H,14,15,16)/b4-3+.
What are the key properties of (E)-3-(4-propoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enamide?
(E)-3-(4-propoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enamide has a molecular weight of 246.27 g/mol, XLogP of 1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-propoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enamide is sourced from PubChem (CID 73051904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).