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

C20H23FN4O — CID 110085451

IUPAC7-[2-(2-fluorophenyl)ethyl]-4-methyl-2-piperidin-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCc1nc(C2CCCNC2)nc2c1CC(=O)N2CCc1ccccc1F
InChIInChI=1S/C20H23FN4O/c1-13-16-11-18(26)25(10-8-14-5-2-3-7-17(14)21)20(16)24-19(23-13)15-6-4-9-22-12-15/h2-3,5,7,15,22H,4,6,8-12H2,1H3
InChIKeyYKGBMDOCELHHCZ-UHFFFAOYSA-N
MW354.43 g/mol
LogP2.52
Rot. Bonds4

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

7-[2-(2-fluorophenyl)ethyl]-4-methyl-2-piperidin-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 110085451) has the molecular formula C20H23FN4O and a molecular weight of 354.43 g/mol. Its IUPAC name is 7-[2-(2-fluorophenyl)ethyl]-4-methyl-2-piperidin-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name7-[2-(2-fluorophenyl)ethyl]-4-methyl-2-piperidin-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID110085451
Molecular FormulaC20H23FN4O
Molecular Weight354.43 g/mol
Exact Mass354.19
IUPAC Name7-[2-(2-fluorophenyl)ethyl]-4-methyl-2-piperidin-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCc1nc(C2CCCNC2)nc2c1CC(=O)N2CCc1ccccc1F
InChIInChI=1S/C20H23FN4O/c1-13-16-11-18(26)25(10-8-14-5-2-3-7-17(14)21)20(16)24-19(23-13)15-6-4-9-22-12-15/h2-3,5,7,15,22H,4,6,8-12H2,1H3
InChIKeyYKGBMDOCELHHCZ-UHFFFAOYSA-N
XLogP2.52
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(2-fluorophenyl)ethyl]-4-methyl-2-piperidin-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 7-[2-(2-fluorophenyl)ethyl]-4-methyl-2-piperidin-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 110085451) is 7-[2-(2-fluorophenyl)ethyl]-4-methyl-2-piperidin-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 7-[2-(2-fluorophenyl)ethyl]-4-methyl-2-piperidin-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 7-[2-(2-fluorophenyl)ethyl]-4-methyl-2-piperidin-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one is Cc1nc(C2CCCNC2)nc2c1CC(=O)N2CCc1ccccc1F.
What is the InChIKey of 7-[2-(2-fluorophenyl)ethyl]-4-methyl-2-piperidin-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is YKGBMDOCELHHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O/c1-13-16-11-18(26)25(10-8-14-5-2-3-7-17(14)21)20(16)24-19(23-13)15-6-4-9-22-12-15/h2-3,5,7,15,22H,4,6,8-12H2,1H3.
What are the key properties of 7-[2-(2-fluorophenyl)ethyl]-4-methyl-2-piperidin-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one?
7-[2-(2-fluorophenyl)ethyl]-4-methyl-2-piperidin-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 354.43 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 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-piperidin-3-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 110085451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).