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

C14H18N4O2 — CID 73051906

IUPAC(E)-3-[4-(2,2-dimethylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide
SMILESCC(C)(C)COc1ncnc2[nH]cc(/C=C/C(N)=O)c12
InChIInChI=1S/C14H18N4O2/c1-14(2,3)7-20-13-11-9(4-5-10(15)19)6-16-12(11)17-8-18-13/h4-6,8H,7H2,1-3H3,(H2,15,19)(H,16,17,18)/b5-4+
InChIKeyFVFLNMVKWNRXOS-SNAWJCMRSA-N
MW274.32 g/mol
LogP1.88
Rot. Bonds4

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

(E)-3-[4-(2,2-dimethylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide (PubChem CID 73051906) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is (E)-3-[4-(2,2-dimethylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(2,2-dimethylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide
PubChem CID73051906
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name(E)-3-[4-(2,2-dimethylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide
SMILESCC(C)(C)COc1ncnc2[nH]cc(/C=C/C(N)=O)c12
InChIInChI=1S/C14H18N4O2/c1-14(2,3)7-20-13-11-9(4-5-10(15)19)6-16-12(11)17-8-18-13/h4-6,8H,7H2,1-3H3,(H2,15,19)(H,16,17,18)/b5-4+
InChIKeyFVFLNMVKWNRXOS-SNAWJCMRSA-N
XLogP1.88
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.88
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-(2,2-dimethylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide?
The IUPAC name of (E)-3-[4-(2,2-dimethylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide (CID 73051906) is (E)-3-[4-(2,2-dimethylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(2,2-dimethylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-(2,2-dimethylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide is CC(C)(C)COc1ncnc2[nH]cc(/C=C/C(N)=O)c12.
What is the InChIKey of (E)-3-[4-(2,2-dimethylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide?
The InChIKey is FVFLNMVKWNRXOS-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-14(2,3)7-20-13-11-9(4-5-10(15)19)6-16-12(11)17-8-18-13/h4-6,8H,7H2,1-3H3,(H2,15,19)(H,16,17,18)/b5-4+.
What are the key properties of (E)-3-[4-(2,2-dimethylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide?
(E)-3-[4-(2,2-dimethylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide has a molecular weight of 274.32 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2,2-dimethylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide is sourced from PubChem (CID 73051906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).