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

C22H25FN4O3 — CID 124983532

IUPAC7-[2-(2-fluorophenyl)ethyl]-2-[(3R)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCOCC(=O)N1CC[C@@H](c2nc(C)c3c(n2)N(CCc2ccccc2F)C(=O)C3)C1
InChIInChI=1S/C22H25FN4O3/c1-14-17-11-19(28)27(10-8-15-5-3-4-6-18(15)23)22(17)25-21(24-14)16-7-9-26(12-16)20(29)13-30-2/h3-6,16H,7-13H2,1-2H3/t16-/m1/s1
InChIKeyNEKUZCSWTCDFPA-MRXNPFEDSA-N
MW412.47 g/mol
LogP2.02
Rot. Bonds6

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

7-[2-(2-fluorophenyl)ethyl]-2-[(3R)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 124983532) has the molecular formula C22H25FN4O3 and a molecular weight of 412.47 g/mol. Its IUPAC name is 7-[2-(2-fluorophenyl)ethyl]-2-[(3R)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name7-[2-(2-fluorophenyl)ethyl]-2-[(3R)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID124983532
Molecular FormulaC22H25FN4O3
Molecular Weight412.47 g/mol
Exact Mass412.19
IUPAC Name7-[2-(2-fluorophenyl)ethyl]-2-[(3R)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCOCC(=O)N1CC[C@@H](c2nc(C)c3c(n2)N(CCc2ccccc2F)C(=O)C3)C1
InChIInChI=1S/C22H25FN4O3/c1-14-17-11-19(28)27(10-8-15-5-3-4-6-18(15)23)22(17)25-21(24-14)16-7-9-26(12-16)20(29)13-30-2/h3-6,16H,7-13H2,1-2H3/t16-/m1/s1
InChIKeyNEKUZCSWTCDFPA-MRXNPFEDSA-N
XLogP2.02
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
2-[(3S)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-7-[2-(2-fluorophenyl)ethyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 92631508
2-[(3S)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-4-methyl-8-(2-phenylethyl)-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 124982743
2-[1-(2-cyclopentylacetyl)pyrrolidin-3-yl]-7-[(2-fluorophenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 127249599
7-[2-(4-fluorophenyl)ethyl]-4-methyl-2-[(3S)-1-propanoylpyrrolidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 124995408
2-[1-(2-methoxyacetyl)pyrrolidin-3-yl]-4-methyl-8-[2-(3-methylphenyl)ethyl]-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 127249292
2-[(2R)-1-(cyclopentanecarbonyl)pyrrolidin-2-yl]-7-[2-(2-fluorophenyl)ethyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 95832023
7-benzyl-4-methyl-2-[(3R)-1-(2-propan-2-yloxyacetyl)pyrrolidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 124952748
2-(1-ethylsulfonylpyrrolidin-3-yl)-8-[2-(2-fluorophenyl)ethyl]-4-methyl-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 127249417
7-[2-(2-fluorophenyl)ethyl]-4-methyl-2-[(2S)-1-(2-pyrazol-1-ylacetyl)pyrrolidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 92631400

Frequently Asked Questions

What is the IUPAC name of 7-[2-(2-fluorophenyl)ethyl]-2-[(3R)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 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) is 7-[2-(2-fluorophenyl)ethyl]-2-[(3R)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 7-[2-(2-fluorophenyl)ethyl]-2-[(3R)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 7-[2-(2-fluorophenyl)ethyl]-2-[(3R)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one is COCC(=O)N1CC[C@@H](c2nc(C)c3c(n2)N(CCc2ccccc2F)C(=O)C3)C1.
What is the InChIKey of 7-[2-(2-fluorophenyl)ethyl]-2-[(3R)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is NEKUZCSWTCDFPA-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H25FN4O3/c1-14-17-11-19(28)27(10-8-15-5-3-4-6-18(15)23)22(17)25-21(24-14)16-7-9-26(12-16)20(29)13-30-2/h3-6,16H,7-13H2,1-2H3/t16-/m1/s1.
What are the key properties of 7-[2-(2-fluorophenyl)ethyl]-2-[(3R)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
7-[2-(2-fluorophenyl)ethyl]-2-[(3R)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 412.47 g/mol, XLogP of 2.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(2-fluorophenyl)ethyl]-2-[(3R)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 124983532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).