4-(4-butan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)but-2-ynamide

C14H16N4O2 — CID 118236876

IUPAC4-(4-butan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)but-2-ynamide
SMILESCCC(C)Oc1ncnc2[nH]cc(CC#CC(N)=O)c12
InChIInChI=1S/C14H16N4O2/c1-3-9(2)20-14-12-10(5-4-6-11(15)19)7-16-13(12)17-8-18-14/h7-9H,3,5H2,1-2H3,(H2,15,19)(H,16,17,18)
InChIKeyQNJXDYKARDLBMP-UHFFFAOYSA-N
MW272.31 g/mol
LogP1.17
Rot. Bonds4

About 4-(4-butan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)but-2-ynamide

4-(4-butan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)but-2-ynamide (PubChem CID 118236876) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is 4-(4-butan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)but-2-ynamide.

Molecular Properties

Compound Name4-(4-butan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)but-2-ynamide
PubChem CID118236876
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name4-(4-butan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)but-2-ynamide
SMILESCCC(C)Oc1ncnc2[nH]cc(CC#CC(N)=O)c12
InChIInChI=1S/C14H16N4O2/c1-3-9(2)20-14-12-10(5-4-6-11(15)19)7-16-13(12)17-8-18-14/h7-9H,3,5H2,1-2H3,(H2,15,19)(H,16,17,18)
InChIKeyQNJXDYKARDLBMP-UHFFFAOYSA-N
XLogP1.17
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]morpholine
CID 137632864
N,N-dimethyl-4-[[5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexan-1-amine
CID 137661767
(E)-3-(4-isobutoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)acrylamide
CID 72725389
(E)-3-(4-(sec-butoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl)acrylamide
CID 73051743
(E)-3-(4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enamide
CID 73051744
(E)-3-(4-propoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enamide
CID 73051904
(E)-3-[4-(2,2-dimethylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide
CID 73051906
(E)-3-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide
CID 73051907
(E)-3-(4-isobutoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-N-methylacrylamide
CID 73052064
(E)-N-ethyl-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide
CID 73052065
(E)-N,N-dimethyl-3-[4-(2-methylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide
CID 73052067
(E)-4-(4-isobutoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)but-3-en-2-one
CID 73052069

Frequently Asked Questions

What is the IUPAC name of 4-(4-butan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)but-2-ynamide?
The IUPAC name of 4-(4-butan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)but-2-ynamide (CID 118236876) is 4-(4-butan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)but-2-ynamide.
What is the SMILES notation for 4-(4-butan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)but-2-ynamide?
The canonical SMILES for 4-(4-butan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)but-2-ynamide is CCC(C)Oc1ncnc2[nH]cc(CC#CC(N)=O)c12.
What is the InChIKey of 4-(4-butan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)but-2-ynamide?
The InChIKey is QNJXDYKARDLBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2/c1-3-9(2)20-14-12-10(5-4-6-11(15)19)7-16-13(12)17-8-18-14/h7-9H,3,5H2,1-2H3,(H2,15,19)(H,16,17,18).
What are the key properties of 4-(4-butan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)but-2-ynamide?
4-(4-butan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)but-2-ynamide has a molecular weight of 272.31 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)but-2-ynamide is sourced from PubChem (CID 118236876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).