(5S)-5-[[2-[4-(4-fluorophenoxy)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one

C23H28FN5O3S — CID 46912843

About (5S)-5-[[2-[4-(4-fluorophenoxy)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one

(5S)-5-[[2-[4-(4-fluorophenoxy)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one (PubChem CID 46912843) has the molecular formula C23H28FN5O3S and a molecular weight of 473.57 g/mol. Its IUPAC name is (5S)-5-[[2-[4-(4-fluorophenoxy)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one.

Molecular Properties

• Compound Name: (5S)-5-[[2-[4-(4-fluorophenoxy)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one
• PubChem CID: 46912843
• Molecular Formula: C23H28FN5O3S
• Molecular Weight: 473.57 g/mol
• Exact Mass: 473.19
• IUPAC Name: (5S)-5-[[2-[4-(4-fluorophenoxy)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one
• SMILES: CN1C[C@@H](Nc2nc(N3CCC(Oc4ccc(F)cc4)CC3)nc3c2S(=O)CC3)CCC1=O
• InChI: InChI=1S/C23H28FN5O3S/c1-28-14-16(4-7-20(28)30)25-22-21-19(10-13-33(21)31)26-23(27-22)29-11-8-18(9-12-29)32-17-5-2-15(24)3-6-17/h2-3,5-6,16,18H,4,7-14H2,1H3,(H,25,26,27)/t16-,33?/m0/s1
• InChIKey: BSQLFUNFFVAMKP-PKSJVXGASA-N
• XLogP: 2.36
• TPSA: 87.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.57
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[2-[4-(4-fluorophenoxy)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one?

The IUPAC name of (5S)-5-[[2-[4-(4-fluorophenoxy)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one (CID 46912843) is (5S)-5-[[2-[4-(4-fluorophenoxy)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one.

What is the SMILES notation for (5S)-5-[[2-[4-(4-fluorophenoxy)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one?

The canonical SMILES for (5S)-5-[[2-[4-(4-fluorophenoxy)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one is CN1C[C@@H](Nc2nc(N3CCC(Oc4ccc(F)cc4)CC3)nc3c2S(=O)CC3)CCC1=O.

What is the InChIKey of (5S)-5-[[2-[4-(4-fluorophenoxy)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one?

The InChIKey is BSQLFUNFFVAMKP-PKSJVXGASA-N. The full InChI is InChI=1S/C23H28FN5O3S/c1-28-14-16(4-7-20(28)30)25-22-21-19(10-13-33(21)31)26-23(27-22)29-11-8-18(9-12-29)32-17-5-2-15(24)3-6-17/h2-3,5-6,16,18H,4,7-14H2,1H3,(H,25,26,27)/t16-,33?/m0/s1.

What are the key properties of (5S)-5-[[2-[4-(4-fluorophenoxy)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one?

(5S)-5-[[2-[4-(4-fluorophenoxy)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one has a molecular weight of 473.57 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[[2-[4-(4-fluorophenoxy)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one is sourced from PubChem (CID 46912843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).