[4-(4-fluorophenyl)-1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]-(4-methylphenyl)methanone

C30H33FN4O3S — CID 58117835

About [4-(4-fluorophenyl)-1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]-(4-methylphenyl)methanone

[4-(4-fluorophenyl)-1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]-(4-methylphenyl)methanone (PubChem CID 58117835) has the molecular formula C30H33FN4O3S and a molecular weight of 548.68 g/mol. Its IUPAC name is [4-(4-fluorophenyl)-1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]-(4-methylphenyl)methanone.

Molecular Properties

• Compound Name: [4-(4-fluorophenyl)-1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]-(4-methylphenyl)methanone
• PubChem CID: 58117835
• Molecular Formula: C30H33FN4O3S
• Molecular Weight: 548.68 g/mol
• Exact Mass: 548.23
• IUPAC Name: [4-(4-fluorophenyl)-1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]-(4-methylphenyl)methanone
• SMILES: Cc1ccc(C(=O)C2(c3ccc(F)cc3)CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)cc1
• InChI: InChI=1S/C30H33FN4O3S/c1-20-2-4-21(5-3-20)27(36)30(22-6-8-23(31)9-7-22)13-15-35(16-14-30)29-33-25-12-19-39(37)26(25)28(34-29)32-24-10-17-38-18-11-24/h2-9,24H,10-19H2,1H3,(H,32,33,34)
• InChIKey: SMLHJLQBCJRQJQ-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.68
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)-1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]-(4-methylphenyl)methanone?

The IUPAC name of [4-(4-fluorophenyl)-1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]-(4-methylphenyl)methanone (CID 58117835) is [4-(4-fluorophenyl)-1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]-(4-methylphenyl)methanone.

What is the SMILES notation for [4-(4-fluorophenyl)-1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]-(4-methylphenyl)methanone?

The canonical SMILES for [4-(4-fluorophenyl)-1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)C2(c3ccc(F)cc3)CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)cc1.

What is the InChIKey of [4-(4-fluorophenyl)-1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]-(4-methylphenyl)methanone?

The InChIKey is SMLHJLQBCJRQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN4O3S/c1-20-2-4-21(5-3-20)27(36)30(22-6-8-23(31)9-7-22)13-15-35(16-14-30)29-33-25-12-19-39(37)26(25)28(34-29)32-24-10-17-38-18-11-24/h2-9,24H,10-19H2,1H3,(H,32,33,34).

What are the key properties of [4-(4-fluorophenyl)-1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]-(4-methylphenyl)methanone?

[4-(4-fluorophenyl)-1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]-(4-methylphenyl)methanone has a molecular weight of 548.68 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(4-fluorophenyl)-1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 58117835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).