4-(3,5-difluorophenyl)-1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol

C22H28F2N4O3S — CID 25266728

About 4-(3,5-difluorophenyl)-1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol

4-(3,5-difluorophenyl)-1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol (PubChem CID 25266728) has the molecular formula C22H28F2N4O3S and a molecular weight of 466.55 g/mol. Its IUPAC name is 4-(3,5-difluorophenyl)-1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol.

Molecular Properties

• Compound Name: 4-(3,5-difluorophenyl)-1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol
• PubChem CID: 25266728
• Molecular Formula: C22H28F2N4O3S
• Molecular Weight: 466.55 g/mol
• Exact Mass: 466.19
• IUPAC Name: 4-(3,5-difluorophenyl)-1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol
• SMILES: CC(C)[C@H](CO)Nc1nc(N2CCC(O)(c3cc(F)cc(F)c3)CC2)nc2c1S(=O)CC2
• InChI: InChI=1S/C22H28F2N4O3S/c1-13(2)18(12-29)25-20-19-17(3-8-32(19)31)26-21(27-20)28-6-4-22(30,5-7-28)14-9-15(23)11-16(24)10-14/h9-11,13,18,29-30H,3-8,12H2,1-2H3,(H,25,26,27)/t18-,32?/m0/s1
• InChIKey: DCDYNDKCXMDRTH-DVYMHAMMSA-N
• XLogP: 2.34
• TPSA: 98.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.55
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-difluorophenyl)-1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol?

The IUPAC name of 4-(3,5-difluorophenyl)-1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol (CID 25266728) is 4-(3,5-difluorophenyl)-1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol.

What is the SMILES notation for 4-(3,5-difluorophenyl)-1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol?

The canonical SMILES for 4-(3,5-difluorophenyl)-1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol is CC(C)[C@H](CO)Nc1nc(N2CCC(O)(c3cc(F)cc(F)c3)CC2)nc2c1S(=O)CC2.

What is the InChIKey of 4-(3,5-difluorophenyl)-1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol?

The InChIKey is DCDYNDKCXMDRTH-DVYMHAMMSA-N. The full InChI is InChI=1S/C22H28F2N4O3S/c1-13(2)18(12-29)25-20-19-17(3-8-32(19)31)26-21(27-20)28-6-4-22(30,5-7-28)14-9-15(23)11-16(24)10-14/h9-11,13,18,29-30H,3-8,12H2,1-2H3,(H,25,26,27)/t18-,32?/m0/s1.

What are the key properties of 4-(3,5-difluorophenyl)-1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol?

4-(3,5-difluorophenyl)-1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol has a molecular weight of 466.55 g/mol, XLogP of 2.34, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,5-difluorophenyl)-1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol is sourced from PubChem (CID 25266728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).