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

C23H29FN4O3S — CID 58117928

IUPAC2-[4-(3-fluoro-4-methylphenoxy)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESCc1ccc(OC2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)cc1F
InChIInChI=1S/C23H29FN4O3S/c1-15-2-3-18(14-19(15)24)31-17-4-9-28(10-5-17)23-26-20-8-13-32(29)21(20)22(27-23)25-16-6-11-30-12-7-16/h2-3,14,16-17H,4-13H2,1H3,(H,25,26,27)
InChIKeyDGRRENPNGXLPNR-UHFFFAOYSA-N
MW460.58 g/mol
LogP3.23
Rot. Bonds5

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

2-[4-(3-fluoro-4-methylphenoxy)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (PubChem CID 58117928) has the molecular formula C23H29FN4O3S and a molecular weight of 460.58 g/mol. Its IUPAC name is 2-[4-(3-fluoro-4-methylphenoxy)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[4-(3-fluoro-4-methylphenoxy)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
PubChem CID58117928
Molecular FormulaC23H29FN4O3S
Molecular Weight460.58 g/mol
Exact Mass460.19
IUPAC Name2-[4-(3-fluoro-4-methylphenoxy)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESCc1ccc(OC2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)cc1F
InChIInChI=1S/C23H29FN4O3S/c1-15-2-3-18(14-19(15)24)31-17-4-9-28(10-5-17)23-26-20-8-13-32(29)21(20)22(27-23)25-16-6-11-30-12-7-16/h2-3,14,16-17H,4-13H2,1H3,(H,25,26,27)
InChIKeyDGRRENPNGXLPNR-UHFFFAOYSA-N
XLogP3.23
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-fluoro-4-methylphenoxy)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of 2-[4-(3-fluoro-4-methylphenoxy)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (CID 58117928) is 2-[4-(3-fluoro-4-methylphenoxy)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-(3-fluoro-4-methylphenoxy)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 2-[4-(3-fluoro-4-methylphenoxy)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is Cc1ccc(OC2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)cc1F.
What is the InChIKey of 2-[4-(3-fluoro-4-methylphenoxy)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The InChIKey is DGRRENPNGXLPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O3S/c1-15-2-3-18(14-19(15)24)31-17-4-9-28(10-5-17)23-26-20-8-13-32(29)21(20)22(27-23)25-16-6-11-30-12-7-16/h2-3,14,16-17H,4-13H2,1H3,(H,25,26,27).
What are the key properties of 2-[4-(3-fluoro-4-methylphenoxy)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
2-[4-(3-fluoro-4-methylphenoxy)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine has a molecular weight of 460.58 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-fluoro-4-methylphenoxy)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 58117928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).