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

C16H14N4O2 — CID 123411198

IUPAC3-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enamide
SMILESNC(=O)C=Cc1c[nH]c2ncnc(OCc3ccccc3)c12
InChIInChI=1S/C16H14N4O2/c17-13(21)7-6-12-8-18-15-14(12)16(20-10-19-15)22-9-11-4-2-1-3-5-11/h1-8,10H,9H2,(H2,17,21)(H,18,19,20)
InChIKeyQTEPTJGEVYOFFX-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.04
Rot. Bonds5

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

3-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enamide (PubChem CID 123411198) has the molecular formula C16H14N4O2 and a molecular weight of 294.31 g/mol. Its IUPAC name is 3-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enamide.

Molecular Properties

Compound Name3-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enamide
PubChem CID123411198
Molecular FormulaC16H14N4O2
Molecular Weight294.31 g/mol
Exact Mass294.11
IUPAC Name3-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enamide
SMILESNC(=O)C=Cc1c[nH]c2ncnc(OCc3ccccc3)c12
InChIInChI=1S/C16H14N4O2/c17-13(21)7-6-12-8-18-15-14(12)16(20-10-19-15)22-9-11-4-2-1-3-5-11/h1-8,10H,9H2,(H2,17,21)(H,18,19,20)
InChIKeyQTEPTJGEVYOFFX-UHFFFAOYSA-N
XLogP2.04
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.04
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 3-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enamide?
The IUPAC name of 3-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enamide (CID 123411198) is 3-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enamide.
What is the SMILES notation for 3-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enamide?
The canonical SMILES for 3-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enamide is NC(=O)C=Cc1c[nH]c2ncnc(OCc3ccccc3)c12.
What is the InChIKey of 3-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enamide?
The InChIKey is QTEPTJGEVYOFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2/c17-13(21)7-6-12-8-18-15-14(12)16(20-10-19-15)22-9-11-4-2-1-3-5-11/h1-8,10H,9H2,(H2,17,21)(H,18,19,20).
What are the key properties of 3-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enamide?
3-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enamide has a molecular weight of 294.31 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enamide is sourced from PubChem (CID 123411198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).