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

C23H31FN4O3S — CID 58117925

About 4-(3-fluoro-5-methylphenyl)-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-fluoro-5-methylphenyl)-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 58117925) has the molecular formula C23H31FN4O3S and a molecular weight of 462.59 g/mol. Its IUPAC name is 4-(3-fluoro-5-methylphenyl)-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-fluoro-5-methylphenyl)-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: 58117925
• Molecular Formula: C23H31FN4O3S
• Molecular Weight: 462.59 g/mol
• Exact Mass: 462.21
• IUPAC Name: 4-(3-fluoro-5-methylphenyl)-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: Cc1cc(F)cc(C2(O)CCN(c3nc4c(c(N[C@@H](CO)C(C)C)n3)S(=O)CC4)CC2)c1
• InChI: InChI=1S/C23H31FN4O3S/c1-14(2)19(13-29)25-21-20-18(4-9-32(20)31)26-22(27-21)28-7-5-23(30,6-8-28)16-10-15(3)11-17(24)12-16/h10-12,14,19,29-30H,4-9,13H2,1-3H3,(H,25,26,27)/t19-,32?/m0/s1
• InChIKey: VBNGAOYAOSDNGO-LSJBEEMESA-N
• XLogP: 2.50
• 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	462.59
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-5-methylphenyl)-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-fluoro-5-methylphenyl)-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 58117925) is 4-(3-fluoro-5-methylphenyl)-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-fluoro-5-methylphenyl)-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-fluoro-5-methylphenyl)-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 Cc1cc(F)cc(C2(O)CCN(c3nc4c(c(N[C@@H](CO)C(C)C)n3)S(=O)CC4)CC2)c1.

What is the InChIKey of 4-(3-fluoro-5-methylphenyl)-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 VBNGAOYAOSDNGO-LSJBEEMESA-N. The full InChI is InChI=1S/C23H31FN4O3S/c1-14(2)19(13-29)25-21-20-18(4-9-32(20)31)26-22(27-21)28-7-5-23(30,6-8-28)16-10-15(3)11-17(24)12-16/h10-12,14,19,29-30H,4-9,13H2,1-3H3,(H,25,26,27)/t19-,32?/m0/s1.

What are the key properties of 4-(3-fluoro-5-methylphenyl)-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-fluoro-5-methylphenyl)-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 462.59 g/mol, XLogP of 2.50, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-fluoro-5-methylphenyl)-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 58117925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).