2-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C20H25FN4O3S — CID 136796224

IUPAC2-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCS(=O)(=O)N1CCc2nc(C3CCCN(Cc4ccccc4F)C3)[nH]c(=O)c2C1
InChIInChI=1S/C20H25FN4O3S/c1-29(27,28)25-10-8-18-16(13-25)20(26)23-19(22-18)15-6-4-9-24(12-15)11-14-5-2-3-7-17(14)21/h2-3,5,7,15H,4,6,8-13H2,1H3,(H,22,23,26)
InChIKeySQSJJLRROJDIDI-UHFFFAOYSA-N
MW420.51 g/mol
LogP1.61
Rot. Bonds4

About 2-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

2-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 136796224) has the molecular formula C20H25FN4O3S and a molecular weight of 420.51 g/mol. Its IUPAC name is 2-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID136796224
Molecular FormulaC20H25FN4O3S
Molecular Weight420.51 g/mol
Exact Mass420.16
IUPAC Name2-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCS(=O)(=O)N1CCc2nc(C3CCCN(Cc4ccccc4F)C3)[nH]c(=O)c2C1
InChIInChI=1S/C20H25FN4O3S/c1-29(27,28)25-10-8-18-16(13-25)20(26)23-19(22-18)15-6-4-9-24(12-15)11-14-5-2-3-7-17(14)21/h2-3,5,7,15H,4,6,8-13H2,1H3,(H,22,23,26)
InChIKeySQSJJLRROJDIDI-UHFFFAOYSA-N
XLogP1.61
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 136796224) is 2-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CS(=O)(=O)N1CCc2nc(C3CCCN(Cc4ccccc4F)C3)[nH]c(=O)c2C1.
What is the InChIKey of 2-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is SQSJJLRROJDIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O3S/c1-29(27,28)25-10-8-18-16(13-25)20(26)23-19(22-18)15-6-4-9-24(12-15)11-14-5-2-3-7-17(14)21/h2-3,5,7,15H,4,6,8-13H2,1H3,(H,22,23,26).
What are the key properties of 2-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 420.51 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-6-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136796224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).