[4-[(3S)-4-[(R)-(1-cyclopropylsulfonylazetidin-3-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone;[4-[(3S)-4-[(1R)-2-(1-cyclopropylsulfonylpiperidin-4-yl)-1-(3-fluorophenyl)ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone;[4-[(3S)-4-[(R)-(1-cyclopropylsulfonylpyrrolidin-3-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone;(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(R)-phenyl(piperidin-3-yl)methyl]piperazin-1-yl]piperidin-1-yl]methanone

C127H181F3N24O10S3 — CID 160914583

About [4-[(3S)-4-[(R)-(1-cyclopropylsulfonylazetidin-3-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone;[4-[(3S)-4-[(1R)-2-(1-cyclopropylsulfonylpiperidin-4-yl)-1-(3-fluorophenyl)ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone;[4-[(3S)-4-[(R)-(1-cyclopropylsulfonylpyrrolidin-3-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone;(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(R)-phenyl(piperidin-3-yl)methyl]piperazin-1-yl]piperidin-1-yl]methanone

[4-[(3S)-4-[(R)-(1-cyclopropylsulfonylazetidin-3-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone;[4-[(3S)-4-[(1R)-2-(1-cyclopropylsulfonylpiperidin-4-yl)-1-(3-fluorophenyl)ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone;[4-[(3S)-4-[(R)-(1-cyclopropylsulfonylpyrrolidin-3-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone;(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(R)-phenyl(piperidin-3-yl)methyl]piperazin-1-yl]piperidin-1-yl]methanone (PubChem CID 160914583) has the molecular formula C127H181F3N24O10S3 and a molecular weight of 2357.20 g/mol. Its IUPAC name is [4-[(3S)-4-[(R)-(1-cyclopropylsulfonylazetidin-3-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone;[4-[(3S)-4-[(1R)-2-(1-cyclopropylsulfonylpiperidin-4-yl)-1-(3-fluorophenyl)ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone;[4-[(3S)-4-[(R)-(1-cyclopropylsulfonylpyrrolidin-3-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone;(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(R)-phenyl(piperidin-3-yl)methyl]piperazin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[(3S)-4-[(R)-(1-cyclopropylsulfonylazetidin-3-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone;[4-[(3S)-4-[(1R)-2-(1-cyclopropylsulfonylpiperidin-4-yl)-1-(3-fluorophenyl)ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone;[4-[(3S)-4-[(R)-(1-cyclopropylsulfonylpyrrolidin-3-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone;(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(R)-phenyl(piperidin-3-yl)methyl]piperazin-1-yl]piperidin-1-yl]methanone
• PubChem CID: 160914583
• Molecular Formula: C127H181F3N24O10S3
• Molecular Weight: 2357.20 g/mol
• Exact Mass: 2355.35
• IUPAC Name: [4-[(3S)-4-[(R)-(1-cyclopropylsulfonylazetidin-3-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone;[4-[(3S)-4-[(1R)-2-(1-cyclopropylsulfonylpiperidin-4-yl)-1-(3-fluorophenyl)ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone;[4-[(3S)-4-[(R)-(1-cyclopropylsulfonylpyrrolidin-3-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone;(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(R)-phenyl(piperidin-3-yl)methyl]piperazin-1-yl]piperidin-1-yl]methanone
• SMILES: Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCN(C(c3cccc(F)c3)C3CN(S(=O)(=O)C4CC4)C3)[C@@H](C)C2)CC1.Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCN([C@@H](c3cccc(F)c3)C3CCN(S(=O)(=O)C4CC4)C3)[C@@H](C)C2)CC1.Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCN([C@@H](c3ccccc3)C3CCCNC3)[C@@H](C)C2)CC1.Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCN([C@H](CC3CCN(S(=O)(=O)C4CC4)CC3)c3cccc(F)c3)[C@@H](C)C2)CC1
• InChI: InChI=1S/C34H49FN6O3S.C32H45FN6O3S.C31H43FN6O3S.C30H44N6O/c1-24-22-39(34(4)12-16-38(17-13-34)33(42)32-25(2)36-23-37-26(32)3)18-19-41(24)31(28-6-5-7-29(35)21-28)20-27-10-14-40(15-11-27)45(43,44)30-8-9-30;1-22-19-37(32(4)11-14-36(15-12-32)31(40)29-23(2)34-21-35-24(29)3)16-17-39(22)30(25-6-5-7-27(33)18-25)26-10-13-38(20-26)43(41,42)28-8-9-28;1-21-17-36(31(4)10-12-35(13-11-31)30(39)28-22(2)33-20-34-23(28)3)14-15-38(21)29(24-6-5-7-26(32)16-24)25-18-37(19-25)42(40,41)27-8-9-27;1-22-20-35(17-18-36(22)28(25-9-6-5-7-10-25)26-11-8-14-31-19-26)30(4)12-15-34(16-13-30)29(37)27-23(2)32-21-33-24(27)3/h5-7,21,23-24,27,30-31H,8-20,22H2,1-4H3;5-7,18,21-22,26,28,30H,8-17,19-20H2,1-4H3;5-7,16,20-21,25,27,29H,8-15,17-19H2,1-4H3;5-7,9-10,21-22,26,28,31H,8,11-20H2,1-4H3/t24-,31+;22-,26?,30-;21-,29?;22-,26?,28-/m0000/s1
• InChIKey: SRFSMMFUCKSUMB-NGYVFIQASA-N
• XLogP: 15.59
• TPSA: 334.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 27
• Rotatable Bonds: 27
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2357.20
LogP ≤ 5	15.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-4-[(R)-(1-cyclopropylsulfonylazetidin-3-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone;[4-[(3S)-4-[(1R)-2-(1-cyclopropylsulfonylpiperidin-4-yl)-1-(3-fluorophenyl)ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone;[4-[(3S)-4-[(R)-(1-cyclopropylsulfonylpyrrolidin-3-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone;(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(R)-phenyl(piperidin-3-yl)methyl]piperazin-1-yl]piperidin-1-yl]methanone?

The IUPAC name of [4-[(3S)-4-[(R)-(1-cyclopropylsulfonylazetidin-3-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone;[4-[(3S)-4-[(1R)-2-(1-cyclopropylsulfonylpiperidin-4-yl)-1-(3-fluorophenyl)ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone;[4-[(3S)-4-[(R)-(1-cyclopropylsulfonylpyrrolidin-3-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone;(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(R)-phenyl(piperidin-3-yl)methyl]piperazin-1-yl]piperidin-1-yl]methanone (CID 160914583) is [4-[(3S)-4-[(R)-(1-cyclopropylsulfonylazetidin-3-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone;[4-[(3S)-4-[(1R)-2-(1-cyclopropylsulfonylpiperidin-4-yl)-1-(3-fluorophenyl)ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone;[4-[(3S)-4-[(R)-(1-cyclopropylsulfonylpyrrolidin-3-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone;(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(R)-phenyl(piperidin-3-yl)methyl]piperazin-1-yl]piperidin-1-yl]methanone.

What is the SMILES notation for [4-[(3S)-4-[(R)-(1-cyclopropylsulfonylazetidin-3-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone;[4-[(3S)-4-[(1R)-2-(1-cyclopropylsulfonylpiperidin-4-yl)-1-(3-fluorophenyl)ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone;[4-[(3S)-4-[(R)-(1-cyclopropylsulfonylpyrrolidin-3-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone;(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(R)-phenyl(piperidin-3-yl)methyl]piperazin-1-yl]piperidin-1-yl]methanone?

The canonical SMILES for [4-[(3S)-4-[(R)-(1-cyclopropylsulfonylazetidin-3-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone;[4-[(3S)-4-[(1R)-2-(1-cyclopropylsulfonylpiperidin-4-yl)-1-(3-fluorophenyl)ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone;[4-[(3S)-4-[(R)-(1-cyclopropylsulfonylpyrrolidin-3-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone;(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(R)-phenyl(piperidin-3-yl)methyl]piperazin-1-yl]piperidin-1-yl]methanone is Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCN(C(c3cccc(F)c3)C3CN(S(=O)(=O)C4CC4)C3)[C@@H](C)C2)CC1.Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCN([C@@H](c3cccc(F)c3)C3CCN(S(=O)(=O)C4CC4)C3)[C@@H](C)C2)CC1.Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCN([C@@H](c3ccccc3)C3CCCNC3)[C@@H](C)C2)CC1.Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCN([C@H](CC3CCN(S(=O)(=O)C4CC4)CC3)c3cccc(F)c3)[C@@H](C)C2)CC1.

What is the InChIKey of [4-[(3S)-4-[(R)-(1-cyclopropylsulfonylazetidin-3-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone;[4-[(3S)-4-[(1R)-2-(1-cyclopropylsulfonylpiperidin-4-yl)-1-(3-fluorophenyl)ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone;[4-[(3S)-4-[(R)-(1-cyclopropylsulfonylpyrrolidin-3-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone;(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(R)-phenyl(piperidin-3-yl)methyl]piperazin-1-yl]piperidin-1-yl]methanone?

The InChIKey is SRFSMMFUCKSUMB-NGYVFIQASA-N. The full InChI is InChI=1S/C34H49FN6O3S.C32H45FN6O3S.C31H43FN6O3S.C30H44N6O/c1-24-22-39(34(4)12-16-38(17-13-34)33(42)32-25(2)36-23-37-26(32)3)18-19-41(24)31(28-6-5-7-29(35)21-28)20-27-10-14-40(15-11-27)45(43,44)30-8-9-30;1-22-19-37(32(4)11-14-36(15-12-32)31(40)29-23(2)34-21-35-24(29)3)16-17-39(22)30(25-6-5-7-27(33)18-25)26-10-13-38(20-26)43(41,42)28-8-9-28;1-21-17-36(31(4)10-12-35(13-11-31)30(39)28-22(2)33-20-34-23(28)3)14-15-38(21)29(24-6-5-7-26(32)16-24)25-18-37(19-25)42(40,41)27-8-9-27;1-22-20-35(17-18-36(22)28(25-9-6-5-7-10-25)26-11-8-14-31-19-26)30(4)12-15-34(16-13-30)29(37)27-23(2)32-21-33-24(27)3/h5-7,21,23-24,27,30-31H,8-20,22H2,1-4H3;5-7,18,21-22,26,28,30H,8-17,19-20H2,1-4H3;5-7,16,20-21,25,27,29H,8-15,17-19H2,1-4H3;5-7,9-10,21-22,26,28,31H,8,11-20H2,1-4H3/t24-,31+;22-,26?,30-;21-,29?;22-,26?,28-/m0000/s1.

What are the key properties of [4-[(3S)-4-[(R)-(1-cyclopropylsulfonylazetidin-3-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone;[4-[(3S)-4-[(1R)-2-(1-cyclopropylsulfonylpiperidin-4-yl)-1-(3-fluorophenyl)ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone;[4-[(3S)-4-[(R)-(1-cyclopropylsulfonylpyrrolidin-3-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone;(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(R)-phenyl(piperidin-3-yl)methyl]piperazin-1-yl]piperidin-1-yl]methanone?

[4-[(3S)-4-[(R)-(1-cyclopropylsulfonylazetidin-3-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone;[4-[(3S)-4-[(1R)-2-(1-cyclopropylsulfonylpiperidin-4-yl)-1-(3-fluorophenyl)ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone;[4-[(3S)-4-[(R)-(1-cyclopropylsulfonylpyrrolidin-3-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone;(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(R)-phenyl(piperidin-3-yl)methyl]piperazin-1-yl]piperidin-1-yl]methanone has a molecular weight of 2357.20 g/mol, XLogP of 15.59, 27 rotatable bonds, 1 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3S)-4-[(R)-(1-cyclopropylsulfonylazetidin-3-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone;[4-[(3S)-4-[(1R)-2-(1-cyclopropylsulfonylpiperidin-4-yl)-1-(3-fluorophenyl)ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone;[4-[(3S)-4-[(R)-(1-cyclopropylsulfonylpyrrolidin-3-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone;(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(R)-phenyl(piperidin-3-yl)methyl]piperazin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 160914583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).