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

C17H16N4O2 — CID 118236827

IUPAC(E)-N-methyl-3-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enamide
SMILESCNC(=O)/C=C/c1c[nH]c2ncnc(OCc3ccccc3)c12
InChIInChI=1S/C17H16N4O2/c1-18-14(22)8-7-13-9-19-16-15(13)17(21-11-20-16)23-10-12-5-3-2-4-6-12/h2-9,11H,10H2,1H3,(H,18,22)(H,19,20,21)/b8-7+
InChIKeyXQCLZQMIVXMBTI-BQYQJAHWSA-N
MW308.34 g/mol
LogP2.30
Rot. Bonds5

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

(E)-N-methyl-3-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enamide (PubChem CID 118236827) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is (E)-N-methyl-3-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-methyl-3-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enamide
PubChem CID118236827
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC Name(E)-N-methyl-3-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enamide
SMILESCNC(=O)/C=C/c1c[nH]c2ncnc(OCc3ccccc3)c12
InChIInChI=1S/C17H16N4O2/c1-18-14(22)8-7-13-9-19-16-15(13)17(21-11-20-16)23-10-12-5-3-2-4-6-12/h2-9,11H,10H2,1H3,(H,18,22)(H,19,20,21)/b8-7+
InChIKeyXQCLZQMIVXMBTI-BQYQJAHWSA-N
XLogP2.30
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.30
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)-N-methyl-3-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enamide?
The IUPAC name of (E)-N-methyl-3-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enamide (CID 118236827) is (E)-N-methyl-3-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-methyl-3-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enamide?
The canonical SMILES for (E)-N-methyl-3-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enamide is CNC(=O)/C=C/c1c[nH]c2ncnc(OCc3ccccc3)c12.
What is the InChIKey of (E)-N-methyl-3-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enamide?
The InChIKey is XQCLZQMIVXMBTI-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H16N4O2/c1-18-14(22)8-7-13-9-19-16-15(13)17(21-11-20-16)23-10-12-5-3-2-4-6-12/h2-9,11H,10H2,1H3,(H,18,22)(H,19,20,21)/b8-7+.
What are the key properties of (E)-N-methyl-3-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enamide?
(E)-N-methyl-3-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enamide has a molecular weight of 308.34 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methyl-3-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enamide is sourced from PubChem (CID 118236827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).