1-[4-(2-phenylethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-en-1-one

C18H17N3O2 — CID 123956787

IUPAC1-[4-(2-phenylethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-en-1-one
SMILESCC=CC(=O)c1c[nH]c2ncnc(OCCc3ccccc3)c12
InChIInChI=1S/C18H17N3O2/c1-2-6-15(22)14-11-19-17-16(14)18(21-12-20-17)23-10-9-13-7-4-3-5-8-13/h2-8,11-12H,9-10H2,1H3,(H,19,20,21)
InChIKeyYTYSGHBPANGDTF-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.34
Rot. Bonds6

About 1-[4-(2-phenylethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-en-1-one

1-[4-(2-phenylethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-en-1-one (PubChem CID 123956787) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is 1-[4-(2-phenylethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-en-1-one.

Molecular Properties

Compound Name1-[4-(2-phenylethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-en-1-one
PubChem CID123956787
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Name1-[4-(2-phenylethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-en-1-one
SMILESCC=CC(=O)c1c[nH]c2ncnc(OCCc3ccccc3)c12
InChIInChI=1S/C18H17N3O2/c1-2-6-15(22)14-11-19-17-16(14)18(21-12-20-17)23-10-9-13-7-4-3-5-8-13/h2-8,11-12H,9-10H2,1H3,(H,19,20,21)
InChIKeyYTYSGHBPANGDTF-UHFFFAOYSA-N
XLogP3.34
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2-phenylethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-1-ene-1-sulfonamide
CID 154333338
2-methyl-N-[4-(2-phenylethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide
CID 118236693
2-fluoro-N-[4-(2-phenylethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]acetamide
CID 118236895
2-methyl-1-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one
CID 118236681
2-fluoro-1-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethanone
CID 118237033
4-oxo-4-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)butanal
CID 123476809
(E)-4-(dimethylamino)-1-[4-[(3-fluorophenyl)methoxy]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-en-1-one
CID 118236734
(E)-4-amino-1-[4-(2,2-dimethylpropoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-en-1-one
CID 118236924
(Z)-3-[4-(2-phenylethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enenitrile
CID 118236704
3-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enamide
CID 123411198
(E)-N-methyl-3-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enamide
CID 118236827
2-phenylethyl (E)-but-2-enoate
CID 5354304

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-phenylethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-en-1-one?
The IUPAC name of 1-[4-(2-phenylethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-en-1-one (CID 123956787) is 1-[4-(2-phenylethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-en-1-one.
What is the SMILES notation for 1-[4-(2-phenylethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-en-1-one?
The canonical SMILES for 1-[4-(2-phenylethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-en-1-one is CC=CC(=O)c1c[nH]c2ncnc(OCCc3ccccc3)c12.
What is the InChIKey of 1-[4-(2-phenylethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-en-1-one?
The InChIKey is YTYSGHBPANGDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2/c1-2-6-15(22)14-11-19-17-16(14)18(21-12-20-17)23-10-9-13-7-4-3-5-8-13/h2-8,11-12H,9-10H2,1H3,(H,19,20,21).
What are the key properties of 1-[4-(2-phenylethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-en-1-one?
1-[4-(2-phenylethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-en-1-one has a molecular weight of 307.35 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-phenylethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-en-1-one is sourced from PubChem (CID 123956787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).