[4-(2-cyclopropylpyrimidin-5-yl)-2-(2-fluorophenyl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;[4-(2-cyclopropylpyrimidin-5-yl)-2-(4-fluorophenyl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-(5-methyl-2-pyridinyl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-(6-methyl-3-pyridinyl)piperazin-1-yl]methanone

C90H106F4N14O12S4 — CID 158121879

About [4-(2-cyclopropylpyrimidin-5-yl)-2-(2-fluorophenyl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;[4-(2-cyclopropylpyrimidin-5-yl)-2-(4-fluorophenyl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-(5-methyl-2-pyridinyl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-(6-methyl-3-pyridinyl)piperazin-1-yl]methanone

[4-(2-cyclopropylpyrimidin-5-yl)-2-(2-fluorophenyl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;[4-(2-cyclopropylpyrimidin-5-yl)-2-(4-fluorophenyl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-(5-methyl-2-pyridinyl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-(6-methyl-3-pyridinyl)piperazin-1-yl]methanone (PubChem CID 158121879) has the molecular formula C90H106F4N14O12S4 and a molecular weight of 1780.18 g/mol. Its IUPAC name is [4-(2-cyclopropylpyrimidin-5-yl)-2-(2-fluorophenyl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;[4-(2-cyclopropylpyrimidin-5-yl)-2-(4-fluorophenyl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-(5-methyl-2-pyridinyl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-(6-methyl-3-pyridinyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-(2-cyclopropylpyrimidin-5-yl)-2-(2-fluorophenyl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;[4-(2-cyclopropylpyrimidin-5-yl)-2-(4-fluorophenyl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-(5-methyl-2-pyridinyl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-(6-methyl-3-pyridinyl)piperazin-1-yl]methanone
• PubChem CID: 158121879
• Molecular Formula: C90H106F4N14O12S4
• Molecular Weight: 1780.18 g/mol
• Exact Mass: 1778.69
• IUPAC Name: [4-(2-cyclopropylpyrimidin-5-yl)-2-(2-fluorophenyl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;[4-(2-cyclopropylpyrimidin-5-yl)-2-(4-fluorophenyl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-(5-methyl-2-pyridinyl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-(6-methyl-3-pyridinyl)piperazin-1-yl]methanone
• SMILES: Cc1ccc(N2CCN(C(=O)C3CCS(=O)(=O)CC3)C(c3ccccc3F)C2)cn1.Cc1ccc(N2CCN(C(=O)C3CCS(=O)(=O)CC3)C(c3ccccc3F)C2)nc1.O=C(C1CCS(=O)(=O)CC1)N1CCN(c2cnc(C3CC3)nc2)CC1c1ccc(F)cc1.O=C(C1CCS(=O)(=O)CC1)N1CCN(c2cnc(C3CC3)nc2)CC1c1ccccc1F
• InChI: InChI=1S/2C23H27FN4O3S.2C22H26FN3O3S/c24-19-5-3-16(4-6-19)21-15-27(20-13-25-22(26-14-20)17-1-2-17)9-10-28(21)23(29)18-7-11-32(30,31)12-8-18;24-20-4-2-1-3-19(20)21-15-27(18-13-25-22(26-14-18)16-5-6-16)9-10-28(21)23(29)17-7-11-32(30,31)12-8-17;1-16-6-7-18(14-24-16)25-10-11-26(21(15-25)19-4-2-3-5-20(19)23)22(27)17-8-12-30(28,29)13-9-17;1-16-6-7-21(24-14-16)25-10-11-26(20(15-25)18-4-2-3-5-19(18)23)22(27)17-8-12-30(28,29)13-9-17/h3-6,13-14,17-18,21H,1-2,7-12,15H2;1-4,13-14,16-17,21H,5-12,15H2;2-7,14,17,21H,8-13,15H2,1H3;2-7,14,17,20H,8-13,15H2,1H3
• InChIKey: FRRZOIIRXLYZGW-UHFFFAOYSA-N
• XLogP: 10.90
• TPSA: 308.10 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 14
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1780.18
LogP ≤ 5	10.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of [4-(2-cyclopropylpyrimidin-5-yl)-2-(2-fluorophenyl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;[4-(2-cyclopropylpyrimidin-5-yl)-2-(4-fluorophenyl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-(5-methyl-2-pyridinyl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-(6-methyl-3-pyridinyl)piperazin-1-yl]methanone?

The IUPAC name of [4-(2-cyclopropylpyrimidin-5-yl)-2-(2-fluorophenyl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;[4-(2-cyclopropylpyrimidin-5-yl)-2-(4-fluorophenyl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-(5-methyl-2-pyridinyl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-(6-methyl-3-pyridinyl)piperazin-1-yl]methanone (CID 158121879) is [4-(2-cyclopropylpyrimidin-5-yl)-2-(2-fluorophenyl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;[4-(2-cyclopropylpyrimidin-5-yl)-2-(4-fluorophenyl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-(5-methyl-2-pyridinyl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-(6-methyl-3-pyridinyl)piperazin-1-yl]methanone.

What is the SMILES notation for [4-(2-cyclopropylpyrimidin-5-yl)-2-(2-fluorophenyl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;[4-(2-cyclopropylpyrimidin-5-yl)-2-(4-fluorophenyl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-(5-methyl-2-pyridinyl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-(6-methyl-3-pyridinyl)piperazin-1-yl]methanone?

The canonical SMILES for [4-(2-cyclopropylpyrimidin-5-yl)-2-(2-fluorophenyl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;[4-(2-cyclopropylpyrimidin-5-yl)-2-(4-fluorophenyl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-(5-methyl-2-pyridinyl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-(6-methyl-3-pyridinyl)piperazin-1-yl]methanone is Cc1ccc(N2CCN(C(=O)C3CCS(=O)(=O)CC3)C(c3ccccc3F)C2)cn1.Cc1ccc(N2CCN(C(=O)C3CCS(=O)(=O)CC3)C(c3ccccc3F)C2)nc1.O=C(C1CCS(=O)(=O)CC1)N1CCN(c2cnc(C3CC3)nc2)CC1c1ccc(F)cc1.O=C(C1CCS(=O)(=O)CC1)N1CCN(c2cnc(C3CC3)nc2)CC1c1ccccc1F.

What is the InChIKey of [4-(2-cyclopropylpyrimidin-5-yl)-2-(2-fluorophenyl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;[4-(2-cyclopropylpyrimidin-5-yl)-2-(4-fluorophenyl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-(5-methyl-2-pyridinyl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-(6-methyl-3-pyridinyl)piperazin-1-yl]methanone?

The InChIKey is FRRZOIIRXLYZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H27FN4O3S.2C22H26FN3O3S/c24-19-5-3-16(4-6-19)21-15-27(20-13-25-22(26-14-20)17-1-2-17)9-10-28(21)23(29)18-7-11-32(30,31)12-8-18;24-20-4-2-1-3-19(20)21-15-27(18-13-25-22(26-14-18)16-5-6-16)9-10-28(21)23(29)17-7-11-32(30,31)12-8-17;1-16-6-7-18(14-24-16)25-10-11-26(21(15-25)19-4-2-3-5-20(19)23)22(27)17-8-12-30(28,29)13-9-17;1-16-6-7-21(24-14-16)25-10-11-26(20(15-25)18-4-2-3-5-19(18)23)22(27)17-8-12-30(28,29)13-9-17/h3-6,13-14,17-18,21H,1-2,7-12,15H2;1-4,13-14,16-17,21H,5-12,15H2;2-7,14,17,21H,8-13,15H2,1H3;2-7,14,17,20H,8-13,15H2,1H3.

What are the key properties of [4-(2-cyclopropylpyrimidin-5-yl)-2-(2-fluorophenyl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;[4-(2-cyclopropylpyrimidin-5-yl)-2-(4-fluorophenyl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-(5-methyl-2-pyridinyl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-(6-methyl-3-pyridinyl)piperazin-1-yl]methanone?

[4-(2-cyclopropylpyrimidin-5-yl)-2-(2-fluorophenyl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;[4-(2-cyclopropylpyrimidin-5-yl)-2-(4-fluorophenyl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-(5-methyl-2-pyridinyl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-(6-methyl-3-pyridinyl)piperazin-1-yl]methanone has a molecular weight of 1780.18 g/mol, XLogP of 10.90, 14 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2-cyclopropylpyrimidin-5-yl)-2-(2-fluorophenyl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;[4-(2-cyclopropylpyrimidin-5-yl)-2-(4-fluorophenyl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-(5-methyl-2-pyridinyl)piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[2-(2-fluorophenyl)-4-(6-methyl-3-pyridinyl)piperazin-1-yl]methanone is sourced from PubChem (CID 158121879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).