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

C24H30F2N4O2S — CID 58117785

IUPAC2-[4-[4-(1,1-difluoroethyl)phenyl]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESCC(F)(F)c1ccc(C2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)cc1
InChIInChI=1S/C24H30F2N4O2S/c1-24(25,26)18-4-2-16(3-5-18)17-6-11-30(12-7-17)23-28-20-10-15-33(31)21(20)22(29-23)27-19-8-13-32-14-9-19/h2-5,17,19H,6-15H2,1H3,(H,27,28,29)
InChIKeySGHKWPGNAHDETF-UHFFFAOYSA-N
MW476.59 g/mol
LogP4.23
Rot. Bonds5

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

2-[4-[4-(1,1-difluoroethyl)phenyl]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (PubChem CID 58117785) has the molecular formula C24H30F2N4O2S and a molecular weight of 476.59 g/mol. Its IUPAC name is 2-[4-[4-(1,1-difluoroethyl)phenyl]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[4-[4-(1,1-difluoroethyl)phenyl]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
PubChem CID58117785
Molecular FormulaC24H30F2N4O2S
Molecular Weight476.59 g/mol
Exact Mass476.21
IUPAC Name2-[4-[4-(1,1-difluoroethyl)phenyl]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESCC(F)(F)c1ccc(C2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)cc1
InChIInChI=1S/C24H30F2N4O2S/c1-24(25,26)18-4-2-16(3-5-18)17-6-11-30(12-7-17)23-28-20-10-15-33(31)21(20)22(29-23)27-19-8-13-32-14-9-19/h2-5,17,19H,6-15H2,1H3,(H,27,28,29)
InChIKeySGHKWPGNAHDETF-UHFFFAOYSA-N
XLogP4.23
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.59
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(1,1-difluoroethyl)phenyl]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-(1,1-difluoroethyl)phenyl]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (CID 58117785) is 2-[4-[4-(1,1-difluoroethyl)phenyl]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-(1,1-difluoroethyl)phenyl]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-(1,1-difluoroethyl)phenyl]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is CC(F)(F)c1ccc(C2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)cc1.
What is the InChIKey of 2-[4-[4-(1,1-difluoroethyl)phenyl]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The InChIKey is SGHKWPGNAHDETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2N4O2S/c1-24(25,26)18-4-2-16(3-5-18)17-6-11-30(12-7-17)23-28-20-10-15-33(31)21(20)22(29-23)27-19-8-13-32-14-9-19/h2-5,17,19H,6-15H2,1H3,(H,27,28,29).
What are the key properties of 2-[4-[4-(1,1-difluoroethyl)phenyl]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
2-[4-[4-(1,1-difluoroethyl)phenyl]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine has a molecular weight of 476.59 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(1,1-difluoroethyl)phenyl]piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 58117785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).