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

C23H27FN4O2 — CID 125011545

IUPAC7-[2-(2-fluorophenyl)ethyl]-4-methyl-2-[(3R)-1-(2-methylpropanoyl)pyrrolidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCc1nc([C@@H]2CCN(C(=O)C(C)C)C2)nc2c1CC(=O)N2CCc1ccccc1F
InChIInChI=1S/C23H27FN4O2/c1-14(2)23(30)27-10-8-17(13-27)21-25-15(3)18-12-20(29)28(22(18)26-21)11-9-16-6-4-5-7-19(16)24/h4-7,14,17H,8-13H2,1-3H3/t17-/m1/s1
InChIKeyVQYHBKGPGZLRPW-QGZVFWFLSA-N
MW410.49 g/mol
LogP3.03
Rot. Bonds5

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

7-[2-(2-fluorophenyl)ethyl]-4-methyl-2-[(3R)-1-(2-methylpropanoyl)pyrrolidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 125011545) has the molecular formula C23H27FN4O2 and a molecular weight of 410.49 g/mol. Its IUPAC name is 7-[2-(2-fluorophenyl)ethyl]-4-methyl-2-[(3R)-1-(2-methylpropanoyl)pyrrolidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name7-[2-(2-fluorophenyl)ethyl]-4-methyl-2-[(3R)-1-(2-methylpropanoyl)pyrrolidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID125011545
Molecular FormulaC23H27FN4O2
Molecular Weight410.49 g/mol
Exact Mass410.21
IUPAC Name7-[2-(2-fluorophenyl)ethyl]-4-methyl-2-[(3R)-1-(2-methylpropanoyl)pyrrolidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCc1nc([C@@H]2CCN(C(=O)C(C)C)C2)nc2c1CC(=O)N2CCc1ccccc1F
InChIInChI=1S/C23H27FN4O2/c1-14(2)23(30)27-10-8-17(13-27)21-25-15(3)18-12-20(29)28(22(18)26-21)11-9-16-6-4-5-7-19(16)24/h4-7,14,17H,8-13H2,1-3H3/t17-/m1/s1
InChIKeyVQYHBKGPGZLRPW-QGZVFWFLSA-N
XLogP3.03
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
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-[(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-[1-(2-cyclopentylacetyl)pyrrolidin-3-yl]-7-[(2-fluorophenyl)methyl]-4-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 127249599
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-[2-(4-fluorophenyl)ethyl]-4-methyl-2-[(3S)-1-propanoylpyrrolidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 124995408
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
7-[2-(2-fluorophenyl)ethyl]-4-methyl-2-[1-(2-methylpyrazole-3-carbonyl)pyrrolidin-2-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 110261743
2-[1-(2-cyclopentylacetyl)pyrrolidin-3-yl]-4-methyl-7-(3-phenylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 127249600
7-benzyl-4-methyl-2-[(3R)-1-(2-propan-2-yloxyacetyl)pyrrolidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 124952748

Frequently Asked Questions

What is the IUPAC name of 7-[2-(2-fluorophenyl)ethyl]-4-methyl-2-[(3R)-1-(2-methylpropanoyl)pyrrolidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 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) is 7-[2-(2-fluorophenyl)ethyl]-4-methyl-2-[(3R)-1-(2-methylpropanoyl)pyrrolidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 7-[2-(2-fluorophenyl)ethyl]-4-methyl-2-[(3R)-1-(2-methylpropanoyl)pyrrolidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 7-[2-(2-fluorophenyl)ethyl]-4-methyl-2-[(3R)-1-(2-methylpropanoyl)pyrrolidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is Cc1nc([C@@H]2CCN(C(=O)C(C)C)C2)nc2c1CC(=O)N2CCc1ccccc1F.
What is the InChIKey of 7-[2-(2-fluorophenyl)ethyl]-4-methyl-2-[(3R)-1-(2-methylpropanoyl)pyrrolidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is VQYHBKGPGZLRPW-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H27FN4O2/c1-14(2)23(30)27-10-8-17(13-27)21-25-15(3)18-12-20(29)28(22(18)26-21)11-9-16-6-4-5-7-19(16)24/h4-7,14,17H,8-13H2,1-3H3/t17-/m1/s1.
What are the key properties of 7-[2-(2-fluorophenyl)ethyl]-4-methyl-2-[(3R)-1-(2-methylpropanoyl)pyrrolidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
7-[2-(2-fluorophenyl)ethyl]-4-methyl-2-[(3R)-1-(2-methylpropanoyl)pyrrolidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 410.49 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(2-fluorophenyl)ethyl]-4-methyl-2-[(3R)-1-(2-methylpropanoyl)pyrrolidin-3-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 125011545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).