1-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-(4-fluorophenyl)-2-methylpropan-2-ol

C27H30ClFN4O2S — CID 25266044

About 1-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-(4-fluorophenyl)-2-methylpropan-2-ol

1-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-(4-fluorophenyl)-2-methylpropan-2-ol (PubChem CID 25266044) has the molecular formula C27H30ClFN4O2S and a molecular weight of 529.08 g/mol. Its IUPAC name is 1-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-(4-fluorophenyl)-2-methylpropan-2-ol.

Molecular Properties

• Compound Name: 1-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-(4-fluorophenyl)-2-methylpropan-2-ol
• PubChem CID: 25266044
• Molecular Formula: C27H30ClFN4O2S
• Molecular Weight: 529.08 g/mol
• Exact Mass: 528.18
• IUPAC Name: 1-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-(4-fluorophenyl)-2-methylpropan-2-ol
• SMILES: CC(C)(O)C(Nc1nc(N2CCC(c3ccc(Cl)cc3)CC2)nc2c1S(=O)CC2)c1ccc(F)cc1
• InChI: InChI=1S/C27H30ClFN4O2S/c1-27(2,34)24(19-5-9-21(29)10-6-19)31-25-23-22(13-16-36(23)35)30-26(32-25)33-14-11-18(12-15-33)17-3-7-20(28)8-4-17/h3-10,18,24,34H,11-16H2,1-2H3,(H,30,31,32)
• InChIKey: IKMNMQWRLOIFQG-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 78.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.08
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-(4-fluorophenyl)-2-methylpropan-2-ol (CID 25266044) is 1-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-(4-fluorophenyl)-2-methylpropan-2-ol.

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

The canonical SMILES for 1-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-(4-fluorophenyl)-2-methylpropan-2-ol is CC(C)(O)C(Nc1nc(N2CCC(c3ccc(Cl)cc3)CC2)nc2c1S(=O)CC2)c1ccc(F)cc1.

What is the InChIKey of 1-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-(4-fluorophenyl)-2-methylpropan-2-ol?

The InChIKey is IKMNMQWRLOIFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClFN4O2S/c1-27(2,34)24(19-5-9-21(29)10-6-19)31-25-23-22(13-16-36(23)35)30-26(32-25)33-14-11-18(12-15-33)17-3-7-20(28)8-4-17/h3-10,18,24,34H,11-16H2,1-2H3,(H,30,31,32).

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

1-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-(4-fluorophenyl)-2-methylpropan-2-ol has a molecular weight of 529.08 g/mol, XLogP of 5.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-1-(4-fluorophenyl)-2-methylpropan-2-ol is sourced from PubChem (CID 25266044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).