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

C17H14FN3O2 — CID 123668416

IUPAC4-[4-[(3-fluorophenyl)methoxy]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-3-en-2-one
SMILESCC(=O)C=Cc1c[nH]c2ncnc(OCc3cccc(F)c3)c12
InChIInChI=1S/C17H14FN3O2/c1-11(22)5-6-13-8-19-16-15(13)17(21-10-20-16)23-9-12-3-2-4-14(18)7-12/h2-8,10H,9H2,1H3,(H,19,20,21)
InChIKeyPVDLHSKRBWHPCX-UHFFFAOYSA-N
MW311.32 g/mol
LogP3.28
Rot. Bonds5

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

4-[4-[(3-fluorophenyl)methoxy]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-3-en-2-one (PubChem CID 123668416) has the molecular formula C17H14FN3O2 and a molecular weight of 311.32 g/mol. Its IUPAC name is 4-[4-[(3-fluorophenyl)methoxy]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-3-en-2-one.

Molecular Properties

Compound Name4-[4-[(3-fluorophenyl)methoxy]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-3-en-2-one
PubChem CID123668416
Molecular FormulaC17H14FN3O2
Molecular Weight311.32 g/mol
Exact Mass311.11
IUPAC Name4-[4-[(3-fluorophenyl)methoxy]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-3-en-2-one
SMILESCC(=O)C=Cc1c[nH]c2ncnc(OCc3cccc(F)c3)c12
InChIInChI=1S/C17H14FN3O2/c1-11(22)5-6-13-8-19-16-15(13)17(21-10-20-16)23-9-12-3-2-4-14(18)7-12/h2-8,10H,9H2,1H3,(H,19,20,21)
InChIKeyPVDLHSKRBWHPCX-UHFFFAOYSA-N
XLogP3.28
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 53.28
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

(E)-4-(dimethylamino)-1-[4-[(3-fluorophenyl)methoxy]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-2-en-1-one
CID 118236734
(E)-N-methyl-3-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-enamide
CID 118236827
4-(4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)but-3-en-2-one
CID 123302907
(E)-4-[4-(4,4-difluorocyclohexyl)oxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-3-en-2-one
CID 90027763
2-methyl-1-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)prop-2-en-1-one
CID 118236681
3-[2-[(3-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 5116496
2-fluoro-1-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethanone
CID 118237033
(E)-3-[3-[(3-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 29018393
4-oxo-4-(4-phenylmethoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)butanal
CID 123476809
(E)-N-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide;dihydrochloride
CID 42635931
(Z)-3-[4-(2-phenylethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enenitrile
CID 118236704
(E)-3-[4-[(3-fluorophenyl)methoxy]phenyl]prop-2-enamide
CID 22476623

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-fluorophenyl)methoxy]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-3-en-2-one?
The IUPAC name of 4-[4-[(3-fluorophenyl)methoxy]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-3-en-2-one (CID 123668416) is 4-[4-[(3-fluorophenyl)methoxy]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-3-en-2-one.
What is the SMILES notation for 4-[4-[(3-fluorophenyl)methoxy]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-3-en-2-one?
The canonical SMILES for 4-[4-[(3-fluorophenyl)methoxy]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-3-en-2-one is CC(=O)C=Cc1c[nH]c2ncnc(OCc3cccc(F)c3)c12.
What is the InChIKey of 4-[4-[(3-fluorophenyl)methoxy]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-3-en-2-one?
The InChIKey is PVDLHSKRBWHPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O2/c1-11(22)5-6-13-8-19-16-15(13)17(21-10-20-16)23-9-12-3-2-4-14(18)7-12/h2-8,10H,9H2,1H3,(H,19,20,21).
What are the key properties of 4-[4-[(3-fluorophenyl)methoxy]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-3-en-2-one?
4-[4-[(3-fluorophenyl)methoxy]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-3-en-2-one has a molecular weight of 311.32 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-fluorophenyl)methoxy]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]but-3-en-2-one is sourced from PubChem (CID 123668416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).