3-[4-(1-cyanopropan-2-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide

C13H13N5O2 — CID 123472897

IUPAC3-[4-(1-cyanopropan-2-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide
SMILESCC(CC#N)Oc1ncnc2[nH]cc(C=CC(N)=O)c12
InChIInChI=1S/C13H13N5O2/c1-8(4-5-14)20-13-11-9(2-3-10(15)19)6-16-12(11)17-7-18-13/h2-3,6-8H,4H2,1H3,(H2,15,19)(H,16,17,18)
InChIKeyPZJCBTKEDWZCOI-UHFFFAOYSA-N
MW271.28 g/mol
LogP1.14
Rot. Bonds5

About 3-[4-(1-cyanopropan-2-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide

3-[4-(1-cyanopropan-2-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide (PubChem CID 123472897) has the molecular formula C13H13N5O2 and a molecular weight of 271.28 g/mol. Its IUPAC name is 3-[4-(1-cyanopropan-2-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide.

Molecular Properties

Compound Name3-[4-(1-cyanopropan-2-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide
PubChem CID123472897
Molecular FormulaC13H13N5O2
Molecular Weight271.28 g/mol
Exact Mass271.11
IUPAC Name3-[4-(1-cyanopropan-2-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide
SMILESCC(CC#N)Oc1ncnc2[nH]cc(C=CC(N)=O)c12
InChIInChI=1S/C13H13N5O2/c1-8(4-5-14)20-13-11-9(2-3-10(15)19)6-16-12(11)17-7-18-13/h2-3,6-8H,4H2,1H3,(H2,15,19)(H,16,17,18)
InChIKeyPZJCBTKEDWZCOI-UHFFFAOYSA-N
XLogP1.14
TPSA117.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-(2-cyano-2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide
CID 123430795
(E)-3-[4-(2-cyano-2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide
CID 73051908
3-[4-(2-hydroxy-2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide
CID 123907187
(E)-3-[4-(2,2-dimethylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide
CID 73051906
4-(4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)but-3-en-2-one
CID 123302907
(E)-4-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-3-en-2-one
CID 73052069
3-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enamide
CID 123411198
(E)-3-[4-(1-hydroxypropan-2-yloxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 118267964
(Z)-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enenitrile
CID 73052068
(E)-5-(4-butan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)pent-3-en-2-one
CID 118236935
4-(4-butan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)but-2-ynamide
CID 118236876
(E)-N-methyl-3-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enamide
CID 118236827

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-cyanopropan-2-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide?
The IUPAC name of 3-[4-(1-cyanopropan-2-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide (CID 123472897) is 3-[4-(1-cyanopropan-2-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide.
What is the SMILES notation for 3-[4-(1-cyanopropan-2-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide?
The canonical SMILES for 3-[4-(1-cyanopropan-2-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide is CC(CC#N)Oc1ncnc2[nH]cc(C=CC(N)=O)c12.
What is the InChIKey of 3-[4-(1-cyanopropan-2-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide?
The InChIKey is PZJCBTKEDWZCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2/c1-8(4-5-14)20-13-11-9(2-3-10(15)19)6-16-12(11)17-7-18-13/h2-3,6-8H,4H2,1H3,(H2,15,19)(H,16,17,18).
What are the key properties of 3-[4-(1-cyanopropan-2-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide?
3-[4-(1-cyanopropan-2-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide has a molecular weight of 271.28 g/mol, XLogP of 1.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-cyanopropan-2-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide is sourced from PubChem (CID 123472897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).