[4-[(3S)-4-[(R)-(1-cyclopropylsulfonylpiperidin-4-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone

C32H45FN6O3S — CID 25000865

About [4-[(3S)-4-[(R)-(1-cyclopropylsulfonylpiperidin-4-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone

[4-[(3S)-4-[(R)-(1-cyclopropylsulfonylpiperidin-4-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone (PubChem CID 25000865) has the molecular formula C32H45FN6O3S and a molecular weight of 612.82 g/mol. Its IUPAC name is [4-[(3S)-4-[(R)-(1-cyclopropylsulfonylpiperidin-4-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone.

Molecular Properties

• Compound Name: [4-[(3S)-4-[(R)-(1-cyclopropylsulfonylpiperidin-4-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone
• PubChem CID: 25000865
• Molecular Formula: C32H45FN6O3S
• Molecular Weight: 612.82 g/mol
• Exact Mass: 612.33
• IUPAC Name: [4-[(3S)-4-[(R)-(1-cyclopropylsulfonylpiperidin-4-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone
• SMILES: Cc1ncncc1C(=O)N1CCC(C)(N2CCN(C(c3cccc(F)c3)C3CCN(S(=O)(=O)C4CC4)CC3)[C@@H](C)C2)CC1
• InChI: InChI=1S/C32H45FN6O3S/c1-23-21-37(32(3)11-15-36(16-12-32)31(40)29-20-34-22-35-24(29)2)17-18-39(23)30(26-5-4-6-27(33)19-26)25-9-13-38(14-10-25)43(41,42)28-7-8-28/h4-6,19-20,22-23,25,28,30H,7-18,21H2,1-3H3/t23-,30?/m0/s1
• InChIKey: BZFQJRHJCCUYPH-IHOKFDBFSA-N
• XLogP: 3.87
• TPSA: 89.95 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.82
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-4-[(R)-(1-cyclopropylsulfonylpiperidin-4-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone?

The IUPAC name of [4-[(3S)-4-[(R)-(1-cyclopropylsulfonylpiperidin-4-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone (CID 25000865) is [4-[(3S)-4-[(R)-(1-cyclopropylsulfonylpiperidin-4-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone.

What is the SMILES notation for [4-[(3S)-4-[(R)-(1-cyclopropylsulfonylpiperidin-4-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone?

The canonical SMILES for [4-[(3S)-4-[(R)-(1-cyclopropylsulfonylpiperidin-4-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone is Cc1ncncc1C(=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-[(3S)-4-[(R)-(1-cyclopropylsulfonylpiperidin-4-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone?

The InChIKey is BZFQJRHJCCUYPH-IHOKFDBFSA-N. The full InChI is InChI=1S/C32H45FN6O3S/c1-23-21-37(32(3)11-15-36(16-12-32)31(40)29-20-34-22-35-24(29)2)17-18-39(23)30(26-5-4-6-27(33)19-26)25-9-13-38(14-10-25)43(41,42)28-7-8-28/h4-6,19-20,22-23,25,28,30H,7-18,21H2,1-3H3/t23-,30?/m0/s1.

What are the key properties of [4-[(3S)-4-[(R)-(1-cyclopropylsulfonylpiperidin-4-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone?

[4-[(3S)-4-[(R)-(1-cyclopropylsulfonylpiperidin-4-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone has a molecular weight of 612.82 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3S)-4-[(R)-(1-cyclopropylsulfonylpiperidin-4-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone is sourced from PubChem (CID 25000865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).