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

C20H23FN4O3S — CID 110261587

IUPAC7-[(3-fluorophenyl)methyl]-4-methyl-2-(1-methylsulfonylpiperidin-2-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCc1nc(C2CCCCN2S(C)(=O)=O)nc2c1CC(=O)N2Cc1cccc(F)c1
InChIInChI=1S/C20H23FN4O3S/c1-13-16-11-18(26)24(12-14-6-5-7-15(21)10-14)20(16)23-19(22-13)17-8-3-4-9-25(17)29(2,27)28/h5-7,10,17H,3-4,8-9,11-12H2,1-2H3
InChIKeyFGKMEALZRQEOCK-UHFFFAOYSA-N
MW418.49 g/mol
LogP2.50
Rot. Bonds4

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

7-[(3-fluorophenyl)methyl]-4-methyl-2-(1-methylsulfonylpiperidin-2-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 110261587) has the molecular formula C20H23FN4O3S and a molecular weight of 418.49 g/mol. Its IUPAC name is 7-[(3-fluorophenyl)methyl]-4-methyl-2-(1-methylsulfonylpiperidin-2-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name7-[(3-fluorophenyl)methyl]-4-methyl-2-(1-methylsulfonylpiperidin-2-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID110261587
Molecular FormulaC20H23FN4O3S
Molecular Weight418.49 g/mol
Exact Mass418.15
IUPAC Name7-[(3-fluorophenyl)methyl]-4-methyl-2-(1-methylsulfonylpiperidin-2-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCc1nc(C2CCCCN2S(C)(=O)=O)nc2c1CC(=O)N2Cc1cccc(F)c1
InChIInChI=1S/C20H23FN4O3S/c1-13-16-11-18(26)24(12-14-6-5-7-15(21)10-14)20(16)23-19(22-13)17-8-3-4-9-25(17)29(2,27)28/h5-7,10,17H,3-4,8-9,11-12H2,1-2H3
InChIKeyFGKMEALZRQEOCK-UHFFFAOYSA-N
XLogP2.50
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[(3-fluorophenyl)methyl]-4-methyl-2-(1-methylsulfonylpiperidin-2-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 7-[(3-fluorophenyl)methyl]-4-methyl-2-(1-methylsulfonylpiperidin-2-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 110261587) is 7-[(3-fluorophenyl)methyl]-4-methyl-2-(1-methylsulfonylpiperidin-2-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 7-[(3-fluorophenyl)methyl]-4-methyl-2-(1-methylsulfonylpiperidin-2-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 7-[(3-fluorophenyl)methyl]-4-methyl-2-(1-methylsulfonylpiperidin-2-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is Cc1nc(C2CCCCN2S(C)(=O)=O)nc2c1CC(=O)N2Cc1cccc(F)c1.
What is the InChIKey of 7-[(3-fluorophenyl)methyl]-4-methyl-2-(1-methylsulfonylpiperidin-2-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is FGKMEALZRQEOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O3S/c1-13-16-11-18(26)24(12-14-6-5-7-15(21)10-14)20(16)23-19(22-13)17-8-3-4-9-25(17)29(2,27)28/h5-7,10,17H,3-4,8-9,11-12H2,1-2H3.
What are the key properties of 7-[(3-fluorophenyl)methyl]-4-methyl-2-(1-methylsulfonylpiperidin-2-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
7-[(3-fluorophenyl)methyl]-4-methyl-2-(1-methylsulfonylpiperidin-2-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 418.49 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-fluorophenyl)methyl]-4-methyl-2-(1-methylsulfonylpiperidin-2-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 110261587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).