[4-[(3R)-4-[(S)-(1-cyclopropylsulfonylpiperidin-4-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone;2-hydroxypropanoic acid

C36H53FN6O6S — CID 11563906

About [4-[(3R)-4-[(S)-(1-cyclopropylsulfonylpiperidin-4-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone;2-hydroxypropanoic acid

[4-[(3R)-4-[(S)-(1-cyclopropylsulfonylpiperidin-4-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone;2-hydroxypropanoic acid (PubChem CID 11563906) has the molecular formula C36H53FN6O6S and a molecular weight of 716.92 g/mol. Its IUPAC name is [4-[(3R)-4-[(S)-(1-cyclopropylsulfonylpiperidin-4-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone;2-hydroxypropanoic acid.

Molecular Properties

• Compound Name: [4-[(3R)-4-[(S)-(1-cyclopropylsulfonylpiperidin-4-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone;2-hydroxypropanoic acid
• PubChem CID: 11563906
• Molecular Formula: C36H53FN6O6S
• Molecular Weight: 716.92 g/mol
• Exact Mass: 716.37
• IUPAC Name: [4-[(3R)-4-[(S)-(1-cyclopropylsulfonylpiperidin-4-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone;2-hydroxypropanoic acid
• SMILES: CC(O)C(=O)O.Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCN(C(c3cccc(F)c3)C3CCN(S(=O)(=O)C4CC4)CC3)[C@H](C)C2)CC1
• InChI: InChI=1S/C33H47FN6O3S.C3H6O3/c1-23-21-38(33(4)12-16-37(17-13-33)32(41)30-24(2)35-22-36-25(30)3)18-19-40(23)31(27-6-5-7-28(34)20-27)26-10-14-39(15-11-26)44(42,43)29-8-9-29;1-2(4)3(5)6/h5-7,20,22-23,26,29,31H,8-19,21H2,1-4H3;2,4H,1H3,(H,5,6)/t23-,31?;/m1./s1
• InChIKey: PVOGKFGVCFSHAL-AWWBUAMZSA-N
• XLogP: 3.63
• TPSA: 147.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	716.92
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [4-[(3R)-4-[(S)-(1-cyclopropylsulfonylpiperidin-4-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone;2-hydroxypropanoic acid?

The IUPAC name of [4-[(3R)-4-[(S)-(1-cyclopropylsulfonylpiperidin-4-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone;2-hydroxypropanoic acid (CID 11563906) is [4-[(3R)-4-[(S)-(1-cyclopropylsulfonylpiperidin-4-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone;2-hydroxypropanoic acid.

What is the SMILES notation for [4-[(3R)-4-[(S)-(1-cyclopropylsulfonylpiperidin-4-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone;2-hydroxypropanoic acid?

The canonical SMILES for [4-[(3R)-4-[(S)-(1-cyclopropylsulfonylpiperidin-4-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone;2-hydroxypropanoic acid is CC(O)C(=O)O.Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCN(C(c3cccc(F)c3)C3CCN(S(=O)(=O)C4CC4)CC3)[C@H](C)C2)CC1.

What is the InChIKey of [4-[(3R)-4-[(S)-(1-cyclopropylsulfonylpiperidin-4-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone;2-hydroxypropanoic acid?

The InChIKey is PVOGKFGVCFSHAL-AWWBUAMZSA-N. The full InChI is InChI=1S/C33H47FN6O3S.C3H6O3/c1-23-21-38(33(4)12-16-37(17-13-33)32(41)30-24(2)35-22-36-25(30)3)18-19-40(23)31(27-6-5-7-28(34)20-27)26-10-14-39(15-11-26)44(42,43)29-8-9-29;1-2(4)3(5)6/h5-7,20,22-23,26,29,31H,8-19,21H2,1-4H3;2,4H,1H3,(H,5,6)/t23-,31?;/m1./s1.

What are the key properties of [4-[(3R)-4-[(S)-(1-cyclopropylsulfonylpiperidin-4-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone;2-hydroxypropanoic acid?

[4-[(3R)-4-[(S)-(1-cyclopropylsulfonylpiperidin-4-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone;2-hydroxypropanoic acid has a molecular weight of 716.92 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3R)-4-[(S)-(1-cyclopropylsulfonylpiperidin-4-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone;2-hydroxypropanoic acid is sourced from PubChem (CID 11563906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).