5-(3-chloro-4-fluorophenyl)-7-cyclopropyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-4-one

C21H20ClFN4O2 — CID 129227368

IUPAC5-(3-chloro-4-fluorophenyl)-7-cyclopropyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-4-one
SMILESO=C(Cn1cnc2c(c(-c3ccc(F)c(Cl)c3)cn2C2CC2)c1=O)N1CCCC1
InChIInChI=1S/C21H20ClFN4O2/c22-16-9-13(3-6-17(16)23)15-10-27(14-4-5-14)20-19(15)21(29)26(12-24-20)11-18(28)25-7-1-2-8-25/h3,6,9-10,12,14H,1-2,4-5,7-8,11H2
InChIKeyYBUNXGXVWAMFJO-UHFFFAOYSA-N
MW414.87 g/mol
LogP3.61
Rot. Bonds4

About 5-(3-chloro-4-fluorophenyl)-7-cyclopropyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-4-one

5-(3-chloro-4-fluorophenyl)-7-cyclopropyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 129227368) has the molecular formula C21H20ClFN4O2 and a molecular weight of 414.87 g/mol. Its IUPAC name is 5-(3-chloro-4-fluorophenyl)-7-cyclopropyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(3-chloro-4-fluorophenyl)-7-cyclopropyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID129227368
Molecular FormulaC21H20ClFN4O2
Molecular Weight414.87 g/mol
Exact Mass414.13
IUPAC Name5-(3-chloro-4-fluorophenyl)-7-cyclopropyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-4-one
SMILESO=C(Cn1cnc2c(c(-c3ccc(F)c(Cl)c3)cn2C2CC2)c1=O)N1CCCC1
InChIInChI=1S/C21H20ClFN4O2/c22-16-9-13(3-6-17(16)23)15-10-27(14-4-5-14)20-19(15)21(29)26(12-24-20)11-18(28)25-7-1-2-8-25/h3,6,9-10,12,14H,1-2,4-5,7-8,11H2
InChIKeyYBUNXGXVWAMFJO-UHFFFAOYSA-N
XLogP3.61
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.87
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3-chloro-4-fluorophenyl)-7-cyclopropyl-3-(2-oxopropyl)pyrrolo[2,3-d]pyrimidin-4-one
CID 170233509
5-(3-chloro-4-fluorophenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidin-4-one
CID 137360204
5-(4-chlorophenyl)-7-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-4-one
CID 129227472
5-(4-chloro-3-methylphenyl)-7-(2-hydroxyethyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-4-one
CID 159137524
5-(3-chloro-4-fluorophenyl)-3-(2-cyclopentyl-2-oxoethyl)thieno[2,3-d]pyrimidin-4-one
CID 147986003
3-(4-chlorophenyl)-5-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-one
CID 129219680
1-cyclopropyl-3-(3,4-dichlorophenyl)-5-[2-[3-fluoro-3-(fluoromethyl)azetidin-1-yl]-2-oxoethyl]pyrrolo[3,2-c]pyridin-4-one
CID 129227516
5-(4-chlorophenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 129227471
1-(4-chlorophenyl)-5-(2-oxo-2-piperidin-1-ylethyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 7118509
5-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-(3,3-difluoroazetidin-1-yl)-2-oxoethyl]-7-ethylpyrrolo[2,3-d]pyrimidin-4-one
CID 129227765
3-(3-chloro-4-fluorophenyl)-5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]thieno[3,2-c]pyridin-4-one
CID 129227736
3-(3-chloro-4-fluorophenyl)-5-[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]thieno[3,2-c]pyridin-4-one
CID 129227424

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-fluorophenyl)-7-cyclopropyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(3-chloro-4-fluorophenyl)-7-cyclopropyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-4-one (CID 129227368) is 5-(3-chloro-4-fluorophenyl)-7-cyclopropyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(3-chloro-4-fluorophenyl)-7-cyclopropyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(3-chloro-4-fluorophenyl)-7-cyclopropyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-4-one is O=C(Cn1cnc2c(c(-c3ccc(F)c(Cl)c3)cn2C2CC2)c1=O)N1CCCC1.
What is the InChIKey of 5-(3-chloro-4-fluorophenyl)-7-cyclopropyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is YBUNXGXVWAMFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN4O2/c22-16-9-13(3-6-17(16)23)15-10-27(14-4-5-14)20-19(15)21(29)26(12-24-20)11-18(28)25-7-1-2-8-25/h3,6,9-10,12,14H,1-2,4-5,7-8,11H2.
What are the key properties of 5-(3-chloro-4-fluorophenyl)-7-cyclopropyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-4-one?
5-(3-chloro-4-fluorophenyl)-7-cyclopropyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 414.87 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-fluorophenyl)-7-cyclopropyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 129227368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).