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

C25H32N4O4S — CID 58117592

IUPAC2-[4-[4-(1-methoxyethenyl)phenoxy]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESC=C(OC)c1ccc(OC2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)cc1
InChIInChI=1S/C25H32N4O4S/c1-17(31-2)18-3-5-20(6-4-18)33-21-7-12-29(13-8-21)25-27-22-11-16-34(30)23(22)24(28-25)26-19-9-14-32-15-10-19/h3-6,19,21H,1,7-16H2,2H3,(H,26,27,28)
InChIKeyBRFKSKSSFPVYML-UHFFFAOYSA-N
MW484.62 g/mol
LogP3.40
Rot. Bonds7

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

2-[4-[4-(1-methoxyethenyl)phenoxy]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (PubChem CID 58117592) has the molecular formula C25H32N4O4S and a molecular weight of 484.62 g/mol. Its IUPAC name is 2-[4-[4-(1-methoxyethenyl)phenoxy]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[4-[4-(1-methoxyethenyl)phenoxy]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
PubChem CID58117592
Molecular FormulaC25H32N4O4S
Molecular Weight484.62 g/mol
Exact Mass484.21
IUPAC Name2-[4-[4-(1-methoxyethenyl)phenoxy]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESC=C(OC)c1ccc(OC2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)cc1
InChIInChI=1S/C25H32N4O4S/c1-17(31-2)18-3-5-20(6-4-18)33-21-7-12-29(13-8-21)25-27-22-11-16-34(30)23(22)24(28-25)26-19-9-14-32-15-10-19/h3-6,19,21H,1,7-16H2,2H3,(H,26,27,28)
InChIKeyBRFKSKSSFPVYML-UHFFFAOYSA-N
XLogP3.40
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.62
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(1-methoxyethenyl)phenoxy]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of 2-[4-[4-(1-methoxyethenyl)phenoxy]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (CID 58117592) is 2-[4-[4-(1-methoxyethenyl)phenoxy]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-[4-(1-methoxyethenyl)phenoxy]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 2-[4-[4-(1-methoxyethenyl)phenoxy]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is C=C(OC)c1ccc(OC2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)cc1.
What is the InChIKey of 2-[4-[4-(1-methoxyethenyl)phenoxy]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The InChIKey is BRFKSKSSFPVYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O4S/c1-17(31-2)18-3-5-20(6-4-18)33-21-7-12-29(13-8-21)25-27-22-11-16-34(30)23(22)24(28-25)26-19-9-14-32-15-10-19/h3-6,19,21H,1,7-16H2,2H3,(H,26,27,28).
What are the key properties of 2-[4-[4-(1-methoxyethenyl)phenoxy]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
2-[4-[4-(1-methoxyethenyl)phenoxy]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine has a molecular weight of 484.62 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(1-methoxyethenyl)phenoxy]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 58117592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).