2-fluoro-1-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethanone

C15H12FN3O2 — CID 118237033

IUPAC2-fluoro-1-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethanone
SMILESO=C(CF)c1c[nH]c2ncnc(OCc3ccccc3)c12
InChIInChI=1S/C15H12FN3O2/c16-6-12(20)11-7-17-14-13(11)15(19-9-18-14)21-8-10-4-2-1-3-5-10/h1-5,7,9H,6,8H2,(H,17,18,19)
InChIKeyJNOQOMLYQZXRBS-UHFFFAOYSA-N
MW285.28 g/mol
LogP2.69
Rot. Bonds5

About 2-fluoro-1-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethanone

2-fluoro-1-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethanone (PubChem CID 118237033) has the molecular formula C15H12FN3O2 and a molecular weight of 285.28 g/mol. Its IUPAC name is 2-fluoro-1-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethanone.

Molecular Properties

Compound Name2-fluoro-1-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethanone
PubChem CID118237033
Molecular FormulaC15H12FN3O2
Molecular Weight285.28 g/mol
Exact Mass285.09
IUPAC Name2-fluoro-1-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethanone
SMILESO=C(CF)c1c[nH]c2ncnc(OCc3ccccc3)c12
InChIInChI=1S/C15H12FN3O2/c16-6-12(20)11-7-17-14-13(11)15(19-9-18-14)21-8-10-4-2-1-3-5-10/h1-5,7,9H,6,8H2,(H,17,18,19)
InChIKeyJNOQOMLYQZXRBS-UHFFFAOYSA-N
XLogP2.69
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-oxo-4-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)butanal
CID 123476809
2-methyl-1-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one
CID 118236681
3-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enamide
CID 123411198
2-fluoro-N-[4-(2-phenylethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]acetamide
CID 118236895
(E)-N-methyl-3-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enamide
CID 118236827
1-[4-(2-phenylethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-en-1-one
CID 123956787
N-ethenylsulfanyl-4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-amine
CID 123388995
4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidine
CID 11253095
(E)-4-(dimethylamino)-1-[4-[(3-fluorophenyl)methoxy]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-en-1-one
CID 118236734
2-methyl-N-[4-(2-phenylethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide
CID 118236693
4-[4-[(3-fluorophenyl)methoxy]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-3-en-2-one
CID 123668416
naphthalen-1-yl-[4-(3-phenylmethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 58327767

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethanone?
The IUPAC name of 2-fluoro-1-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethanone (CID 118237033) is 2-fluoro-1-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethanone.
What is the SMILES notation for 2-fluoro-1-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethanone?
The canonical SMILES for 2-fluoro-1-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethanone is O=C(CF)c1c[nH]c2ncnc(OCc3ccccc3)c12.
What is the InChIKey of 2-fluoro-1-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethanone?
The InChIKey is JNOQOMLYQZXRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O2/c16-6-12(20)11-7-17-14-13(11)15(19-9-18-14)21-8-10-4-2-1-3-5-10/h1-5,7,9H,6,8H2,(H,17,18,19).
What are the key properties of 2-fluoro-1-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethanone?
2-fluoro-1-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethanone has a molecular weight of 285.28 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethanone is sourced from PubChem (CID 118237033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).