7-[2-(4-fluorophenyl)ethyl]-4-methyl-2-[(3S)-1-propanoylpyrrolidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

C22H25FN4O2 — CID 124995408

IUPAC7-[2-(4-fluorophenyl)ethyl]-4-methyl-2-[(3S)-1-propanoylpyrrolidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCC(=O)N1CC[C@H](c2nc(C)c3c(n2)N(CCc2ccc(F)cc2)C(=O)C3)C1
InChIInChI=1S/C22H25FN4O2/c1-3-19(28)26-10-9-16(13-26)21-24-14(2)18-12-20(29)27(22(18)25-21)11-8-15-4-6-17(23)7-5-15/h4-7,16H,3,8-13H2,1-2H3/t16-/m0/s1
InChIKeyQLXYHIYZUPZLBH-INIZCTEOSA-N
MW396.47 g/mol
LogP2.78
Rot. Bonds5

About 7-[2-(4-fluorophenyl)ethyl]-4-methyl-2-[(3S)-1-propanoylpyrrolidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

7-[2-(4-fluorophenyl)ethyl]-4-methyl-2-[(3S)-1-propanoylpyrrolidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 124995408) has the molecular formula C22H25FN4O2 and a molecular weight of 396.47 g/mol. Its IUPAC name is 7-[2-(4-fluorophenyl)ethyl]-4-methyl-2-[(3S)-1-propanoylpyrrolidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name7-[2-(4-fluorophenyl)ethyl]-4-methyl-2-[(3S)-1-propanoylpyrrolidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID124995408
Molecular FormulaC22H25FN4O2
Molecular Weight396.47 g/mol
Exact Mass396.20
IUPAC Name7-[2-(4-fluorophenyl)ethyl]-4-methyl-2-[(3S)-1-propanoylpyrrolidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCC(=O)N1CC[C@H](c2nc(C)c3c(n2)N(CCc2ccc(F)cc2)C(=O)C3)C1
InChIInChI=1S/C22H25FN4O2/c1-3-19(28)26-10-9-16(13-26)21-24-14(2)18-12-20(29)27(22(18)25-21)11-8-15-4-6-17(23)7-5-15/h4-7,16H,3,8-13H2,1-2H3/t16-/m0/s1
InChIKeyQLXYHIYZUPZLBH-INIZCTEOSA-N
XLogP2.78
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-7-(3-phenylpropyl)-2-[(3R)-1-propanoylpiperidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 92631501
2-[1-[3-(4-fluorophenyl)propanoyl]pyrrolidin-3-yl]-4-methyl-8-(2-methylpropyl)-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 127249395
8-[(4-fluorophenyl)methyl]-4-methyl-2-[(3R)-1-propanoylpiperidin-3-yl]-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 92629275
7-[2-(2-fluorophenyl)ethyl]-2-[(3R)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 124983532
2-[1-(2-cyclopentylacetyl)pyrrolidin-3-yl]-4-methyl-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 127249600
7-[2-(2-fluorophenyl)ethyl]-4-methyl-2-[(3R)-1-(2-methylpropanoyl)pyrrolidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 125011545
7-[2-(2-fluorophenyl)ethyl]-4-methyl-2-[(3S)-1-(2-methylpropanoyl)pyrrolidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 125011544
2-[1-(cyclopentanecarbonyl)pyrrolidin-3-yl]-7-[2-(2-fluorophenyl)ethyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 127249596
4-methyl-7-(2-phenylethyl)-2-[(2R)-1-propanoylpiperidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 95831954
2-[(3S)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-4-methyl-8-(2-phenylethyl)-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 124982743
1-[(3R)-3-[8-[(4-fluorophenyl)methyl]-4-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-yl]piperidin-1-yl]propan-1-one
CID 92622415
7-[(2-methoxyphenyl)methyl]-4-methyl-2-(1-propanoylpiperidin-3-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 110261816

Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-fluorophenyl)ethyl]-4-methyl-2-[(3S)-1-propanoylpyrrolidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 7-[2-(4-fluorophenyl)ethyl]-4-methyl-2-[(3S)-1-propanoylpyrrolidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 124995408) is 7-[2-(4-fluorophenyl)ethyl]-4-methyl-2-[(3S)-1-propanoylpyrrolidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 7-[2-(4-fluorophenyl)ethyl]-4-methyl-2-[(3S)-1-propanoylpyrrolidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 7-[2-(4-fluorophenyl)ethyl]-4-methyl-2-[(3S)-1-propanoylpyrrolidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is CCC(=O)N1CC[C@H](c2nc(C)c3c(n2)N(CCc2ccc(F)cc2)C(=O)C3)C1.
What is the InChIKey of 7-[2-(4-fluorophenyl)ethyl]-4-methyl-2-[(3S)-1-propanoylpyrrolidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is QLXYHIYZUPZLBH-INIZCTEOSA-N. The full InChI is InChI=1S/C22H25FN4O2/c1-3-19(28)26-10-9-16(13-26)21-24-14(2)18-12-20(29)27(22(18)25-21)11-8-15-4-6-17(23)7-5-15/h4-7,16H,3,8-13H2,1-2H3/t16-/m0/s1.
What are the key properties of 7-[2-(4-fluorophenyl)ethyl]-4-methyl-2-[(3S)-1-propanoylpyrrolidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
7-[2-(4-fluorophenyl)ethyl]-4-methyl-2-[(3S)-1-propanoylpyrrolidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 396.47 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-fluorophenyl)ethyl]-4-methyl-2-[(3S)-1-propanoylpyrrolidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 124995408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).