2-[4-(2-fluoro-4-methylphenyl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine

C23H29FN4O2S — CID 58117743

IUPAC2-[4-(2-fluoro-4-methylphenyl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESCc1ccc(C2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)c(F)c1
InChIInChI=1S/C23H29FN4O2S/c1-15-2-3-18(19(24)14-15)16-4-9-28(10-5-16)23-26-20-8-13-31(29)21(20)22(27-23)25-17-6-11-30-12-7-17/h2-3,14,16-17H,4-13H2,1H3,(H,25,26,27)
InChIKeyZGJISDVPBJKMPI-UHFFFAOYSA-N
MW444.58 g/mol
LogP3.56
Rot. Bonds4

About 2-[4-(2-fluoro-4-methylphenyl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine

2-[4-(2-fluoro-4-methylphenyl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (PubChem CID 58117743) has the molecular formula C23H29FN4O2S and a molecular weight of 444.58 g/mol. Its IUPAC name is 2-[4-(2-fluoro-4-methylphenyl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[4-(2-fluoro-4-methylphenyl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
PubChem CID58117743
Molecular FormulaC23H29FN4O2S
Molecular Weight444.58 g/mol
Exact Mass444.20
IUPAC Name2-[4-(2-fluoro-4-methylphenyl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESCc1ccc(C2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)c(F)c1
InChIInChI=1S/C23H29FN4O2S/c1-15-2-3-18(19(24)14-15)16-4-9-28(10-5-16)23-26-20-8-13-31(29)21(20)22(27-23)25-17-6-11-30-12-7-17/h2-3,14,16-17H,4-13H2,1H3,(H,25,26,27)
InChIKeyZGJISDVPBJKMPI-UHFFFAOYSA-N
XLogP3.56
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-(2-fluoro-4-methylphenyl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-fluoro-4-methylphenyl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of 2-[4-(2-fluoro-4-methylphenyl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (CID 58117743) is 2-[4-(2-fluoro-4-methylphenyl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 2-[4-(2-fluoro-4-methylphenyl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 2-[4-(2-fluoro-4-methylphenyl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is Cc1ccc(C2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)c(F)c1.
What is the InChIKey of 2-[4-(2-fluoro-4-methylphenyl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The InChIKey is ZGJISDVPBJKMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O2S/c1-15-2-3-18(19(24)14-15)16-4-9-28(10-5-16)23-26-20-8-13-31(29)21(20)22(27-23)25-17-6-11-30-12-7-17/h2-3,14,16-17H,4-13H2,1H3,(H,25,26,27).
What are the key properties of 2-[4-(2-fluoro-4-methylphenyl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
2-[4-(2-fluoro-4-methylphenyl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine has a molecular weight of 444.58 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-fluoro-4-methylphenyl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 58117743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).