3-[[2-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbaldehyde

C16H19N7O2 — CID 166675785

IUPAC3-[[2-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbaldehyde
SMILESCCn1cc(Nc2nc(OC3CCN(C=O)C3)c3cc[nH]c3n2)cn1
InChIInChI=1S/C16H19N7O2/c1-2-23-8-11(7-18-23)19-16-20-14-13(3-5-17-14)15(21-16)25-12-4-6-22(9-12)10-24/h3,5,7-8,10,12H,2,4,6,9H2,1H3,(H2,17,19,20,21)
InChIKeyWDXRRBAUBRPACK-UHFFFAOYSA-N
MW341.38 g/mol
LogP1.53
Rot. Bonds6

About 3-[[2-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbaldehyde

3-[[2-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbaldehyde (PubChem CID 166675785) has the molecular formula C16H19N7O2 and a molecular weight of 341.38 g/mol. Its IUPAC name is 3-[[2-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbaldehyde.

Molecular Properties

Compound Name3-[[2-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbaldehyde
PubChem CID166675785
Molecular FormulaC16H19N7O2
Molecular Weight341.38 g/mol
Exact Mass341.16
IUPAC Name3-[[2-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbaldehyde
SMILESCCn1cc(Nc2nc(OC3CCN(C=O)C3)c3cc[nH]c3n2)cn1
InChIInChI=1S/C16H19N7O2/c1-2-23-8-11(7-18-23)19-16-20-14-13(3-5-17-14)15(21-16)25-12-4-6-22(9-12)10-24/h3,5,7-8,10,12H,2,4,6,9H2,1H3,(H2,17,19,20,21)
InChIKeyWDXRRBAUBRPACK-UHFFFAOYSA-N
XLogP1.53
TPSA100.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbaldehyde?
The IUPAC name of 3-[[2-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbaldehyde (CID 166675785) is 3-[[2-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbaldehyde.
What is the SMILES notation for 3-[[2-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbaldehyde?
The canonical SMILES for 3-[[2-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbaldehyde is CCn1cc(Nc2nc(OC3CCN(C=O)C3)c3cc[nH]c3n2)cn1.
What is the InChIKey of 3-[[2-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbaldehyde?
The InChIKey is WDXRRBAUBRPACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N7O2/c1-2-23-8-11(7-18-23)19-16-20-14-13(3-5-17-14)15(21-16)25-12-4-6-22(9-12)10-24/h3,5,7-8,10,12H,2,4,6,9H2,1H3,(H2,17,19,20,21).
What are the key properties of 3-[[2-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbaldehyde?
3-[[2-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbaldehyde has a molecular weight of 341.38 g/mol, XLogP of 1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carbaldehyde is sourced from PubChem (CID 166675785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).