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

C23H27F3N4O2S — CID 25270587

IUPACN-(oxan-4-yl)-5-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESO=S1CCc2nc(N3CCC(c4ccc(C(F)(F)F)cc4)CC3)nc(NC3CCOCC3)c21
InChIInChI=1S/C23H27F3N4O2S/c24-23(25,26)17-3-1-15(2-4-17)16-5-10-30(11-6-16)22-28-19-9-14-33(31)20(19)21(29-22)27-18-7-12-32-13-8-18/h1-4,16,18H,5-14H2,(H,27,28,29)
InChIKeyMTSHXLLAJOSKLL-UHFFFAOYSA-N
MW480.56 g/mol
LogP4.13
Rot. Bonds4

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

N-(oxan-4-yl)-5-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (PubChem CID 25270587) has the molecular formula C23H27F3N4O2S and a molecular weight of 480.56 g/mol. Its IUPAC name is N-(oxan-4-yl)-5-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(oxan-4-yl)-5-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
PubChem CID25270587
Molecular FormulaC23H27F3N4O2S
Molecular Weight480.56 g/mol
Exact Mass480.18
IUPAC NameN-(oxan-4-yl)-5-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESO=S1CCc2nc(N3CCC(c4ccc(C(F)(F)F)cc4)CC3)nc(NC3CCOCC3)c21
InChIInChI=1S/C23H27F3N4O2S/c24-23(25,26)17-3-1-15(2-4-17)16-5-10-30(11-6-16)22-28-19-9-14-33(31)20(19)21(29-22)27-18-7-12-32-13-8-18/h1-4,16,18H,5-14H2,(H,27,28,29)
InChIKeyMTSHXLLAJOSKLL-UHFFFAOYSA-N
XLogP4.13
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(oxan-4-yl)-5-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-(oxan-4-yl)-5-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (CID 25270587) is N-(oxan-4-yl)-5-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-(oxan-4-yl)-5-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-(oxan-4-yl)-5-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is O=S1CCc2nc(N3CCC(c4ccc(C(F)(F)F)cc4)CC3)nc(NC3CCOCC3)c21.
What is the InChIKey of N-(oxan-4-yl)-5-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The InChIKey is MTSHXLLAJOSKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N4O2S/c24-23(25,26)17-3-1-15(2-4-17)16-5-10-30(11-6-16)22-28-19-9-14-33(31)20(19)21(29-22)27-18-7-12-32-13-8-18/h1-4,16,18H,5-14H2,(H,27,28,29).
What are the key properties of N-(oxan-4-yl)-5-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
N-(oxan-4-yl)-5-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine has a molecular weight of 480.56 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxan-4-yl)-5-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 25270587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).