2-(3-aminopiperidin-1-yl)-3-[(2-chloro-6-fluorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one

C18H18ClFN4OS — CID 110278011

IUPAC2-(3-aminopiperidin-1-yl)-3-[(2-chloro-6-fluorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one
SMILESNC1CCCN(c2nc3ccsc3c(=O)n2Cc2c(F)cccc2Cl)C1
InChIInChI=1S/C18H18ClFN4OS/c19-13-4-1-5-14(20)12(13)10-24-17(25)16-15(6-8-26-16)22-18(24)23-7-2-3-11(21)9-23/h1,4-6,8,11H,2-3,7,9-10,21H2
InChIKeyYBZVUNYBYBCUBZ-UHFFFAOYSA-N
MW392.89 g/mol
LogP3.23
Rot. Bonds3

About 2-(3-aminopiperidin-1-yl)-3-[(2-chloro-6-fluorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one

2-(3-aminopiperidin-1-yl)-3-[(2-chloro-6-fluorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 110278011) has the molecular formula C18H18ClFN4OS and a molecular weight of 392.89 g/mol. Its IUPAC name is 2-(3-aminopiperidin-1-yl)-3-[(2-chloro-6-fluorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(3-aminopiperidin-1-yl)-3-[(2-chloro-6-fluorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one
PubChem CID110278011
Molecular FormulaC18H18ClFN4OS
Molecular Weight392.89 g/mol
Exact Mass392.09
IUPAC Name2-(3-aminopiperidin-1-yl)-3-[(2-chloro-6-fluorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one
SMILESNC1CCCN(c2nc3ccsc3c(=O)n2Cc2c(F)cccc2Cl)C1
InChIInChI=1S/C18H18ClFN4OS/c19-13-4-1-5-14(20)12(13)10-24-17(25)16-15(6-8-26-16)22-18(24)23-7-2-3-11(21)9-23/h1,4-6,8,11H,2-3,7,9-10,21H2
InChIKeyYBZVUNYBYBCUBZ-UHFFFAOYSA-N
XLogP3.23
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.89
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopiperidin-1-yl)-3-[(2-chloro-6-fluorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-(3-aminopiperidin-1-yl)-3-[(2-chloro-6-fluorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one (CID 110278011) is 2-(3-aminopiperidin-1-yl)-3-[(2-chloro-6-fluorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-(3-aminopiperidin-1-yl)-3-[(2-chloro-6-fluorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-(3-aminopiperidin-1-yl)-3-[(2-chloro-6-fluorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one is NC1CCCN(c2nc3ccsc3c(=O)n2Cc2c(F)cccc2Cl)C1.
What is the InChIKey of 2-(3-aminopiperidin-1-yl)-3-[(2-chloro-6-fluorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is YBZVUNYBYBCUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN4OS/c19-13-4-1-5-14(20)12(13)10-24-17(25)16-15(6-8-26-16)22-18(24)23-7-2-3-11(21)9-23/h1,4-6,8,11H,2-3,7,9-10,21H2.
What are the key properties of 2-(3-aminopiperidin-1-yl)-3-[(2-chloro-6-fluorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one?
2-(3-aminopiperidin-1-yl)-3-[(2-chloro-6-fluorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 392.89 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopiperidin-1-yl)-3-[(2-chloro-6-fluorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 110278011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).