1-[3-[4-(4-phenoxyphenoxy)pyrrolo[3,2-d]pyrimidin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one

C25H22N4O3 — CID 90646060

IUPAC1-[3-[4-(4-phenoxyphenoxy)pyrrolo[3,2-d]pyrimidin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(n2ccc3ncnc(Oc4ccc(Oc5ccccc5)cc4)c32)C1
InChIInChI=1S/C25H22N4O3/c1-2-23(30)28-14-12-18(16-28)29-15-13-22-24(29)25(27-17-26-22)32-21-10-8-20(9-11-21)31-19-6-4-3-5-7-19/h2-11,13,15,17-18H,1,12,14,16H2
InChIKeyFGSZABJFBAXYGN-UHFFFAOYSA-N
MW426.48 g/mol
LogP4.98
Rot. Bonds6

About 1-[3-[4-(4-phenoxyphenoxy)pyrrolo[3,2-d]pyrimidin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[3-[4-(4-phenoxyphenoxy)pyrrolo[3,2-d]pyrimidin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 90646060) has the molecular formula C25H22N4O3 and a molecular weight of 426.48 g/mol. Its IUPAC name is 1-[3-[4-(4-phenoxyphenoxy)pyrrolo[3,2-d]pyrimidin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[4-(4-phenoxyphenoxy)pyrrolo[3,2-d]pyrimidin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID90646060
Molecular FormulaC25H22N4O3
Molecular Weight426.48 g/mol
Exact Mass426.17
IUPAC Name1-[3-[4-(4-phenoxyphenoxy)pyrrolo[3,2-d]pyrimidin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(n2ccc3ncnc(Oc4ccc(Oc5ccccc5)cc4)c32)C1
InChIInChI=1S/C25H22N4O3/c1-2-23(30)28-14-12-18(16-28)29-15-13-22-24(29)25(27-17-26-22)32-21-10-8-20(9-11-21)31-19-6-4-3-5-7-19/h2-11,13,15,17-18H,1,12,14,16H2
InChIKeyFGSZABJFBAXYGN-UHFFFAOYSA-N
XLogP4.98
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(dimethylamino)-1-[(3S)-3-[4-(4-phenoxyphenoxy)pyrrolo[3,2-d]pyrimidin-5-yl]pyrrolidin-1-yl]but-2-en-1-one
CID 90645796
(E)-2-[4-[4-(4-phenoxyphenoxy)pyrrolo[3,2-d]pyrimidin-5-yl]piperidine-1-carbonyl]hex-2-enenitrile
CID 90646419
6-(hydroxyamino)-7-(4-phenoxyphenyl)-9-(1-prop-2-enoylpyrrolidin-3-yl)purin-8-one
CID 129032329
1-[4-[[4-(3-phenoxyphenyl)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]piperidin-1-yl]prop-2-en-1-one
CID 90646240
4-methoxy-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one
CID 129052418
1-[3-[5-[amino(hydroxy)methyl]-4-(4-phenoxyphenoxy)pyrimidin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 123985802
1-(4-phenoxyphenyl)-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-b]pyridin-2-one
CID 129032034
tert-butyl N-[2-[2-[2-[2-[3-oxo-3-[2-[4-[4-oxo-4-[4-[4-(4-phenoxyphenoxy)pyrrolo[3,2-d]pyrimidin-5-yl]piperidin-1-yl]but-2-enyl]piperazin-1-yl]ethylamino]propoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 123793174
4-(4-phenoxyphenoxy)-2-(1-prop-2-enoylpyrrolidin-3-yl)pyrimidine-5-carboxamide
CID 118038190
(E)-4-(dimethylamino)-N-[3-[7-(4-phenoxyphenoxy)pyrazolo[4,5-d]pyrimidin-1-yl]cyclobutyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[4-(4-phenoxyphenoxy)pyrrolo[3,2-d]pyrimidin-5-yl]cyclobutyl]but-2-enamide;(E)-1-[3-[4-(4-phenoxyphenoxy)pyrrolo[3,2-d]pyrimidin-5-yl]azetidin-1-yl]but-2-en-1-one;N-[4-[4-(4-phenoxyphenoxy)pyrrolo[3,2-d]pyrimidin-5-yl]cyclohexyl]prop-2-enamide;1-[4-[[4-(4-phenoxyphenoxy)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-(4-phenoxyphenoxy)pyrrolo[3,2-d]pyrimidin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[3-[[4-(3-phenoxyphenyl)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one;N-[4-[5-(1-prop-2-enoylazetidin-3-yl)pyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]benzamide
CID 158207885
3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[4,5-c]pyridine-7-carbonitrile
CID 130409151
3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,5-c]pyridine-7-carbonitrile
CID 130409150

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(4-phenoxyphenoxy)pyrrolo[3,2-d]pyrimidin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[4-(4-phenoxyphenoxy)pyrrolo[3,2-d]pyrimidin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 90646060) is 1-[3-[4-(4-phenoxyphenoxy)pyrrolo[3,2-d]pyrimidin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[4-(4-phenoxyphenoxy)pyrrolo[3,2-d]pyrimidin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[4-(4-phenoxyphenoxy)pyrrolo[3,2-d]pyrimidin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(n2ccc3ncnc(Oc4ccc(Oc5ccccc5)cc4)c32)C1.
What is the InChIKey of 1-[3-[4-(4-phenoxyphenoxy)pyrrolo[3,2-d]pyrimidin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is FGSZABJFBAXYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3/c1-2-23(30)28-14-12-18(16-28)29-15-13-22-24(29)25(27-17-26-22)32-21-10-8-20(9-11-21)31-19-6-4-3-5-7-19/h2-11,13,15,17-18H,1,12,14,16H2.
What are the key properties of 1-[3-[4-(4-phenoxyphenoxy)pyrrolo[3,2-d]pyrimidin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[3-[4-(4-phenoxyphenoxy)pyrrolo[3,2-d]pyrimidin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 426.48 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(4-phenoxyphenoxy)pyrrolo[3,2-d]pyrimidin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 90646060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).