(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(1-methylsulfonylpiperidin-3-yl)-phenylmethyl]piperazin-1-yl]piperidin-1-yl]methanone

C31H46N6O3S — CID 10460909

About (4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(1-methylsulfonylpiperidin-3-yl)-phenylmethyl]piperazin-1-yl]piperidin-1-yl]methanone

(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(1-methylsulfonylpiperidin-3-yl)-phenylmethyl]piperazin-1-yl]piperidin-1-yl]methanone (PubChem CID 10460909) has the molecular formula C31H46N6O3S and a molecular weight of 582.82 g/mol. Its IUPAC name is (4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(1-methylsulfonylpiperidin-3-yl)-phenylmethyl]piperazin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: (4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(1-methylsulfonylpiperidin-3-yl)-phenylmethyl]piperazin-1-yl]piperidin-1-yl]methanone
• PubChem CID: 10460909
• Molecular Formula: C31H46N6O3S
• Molecular Weight: 582.82 g/mol
• Exact Mass: 582.34
• IUPAC Name: (4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(1-methylsulfonylpiperidin-3-yl)-phenylmethyl]piperazin-1-yl]piperidin-1-yl]methanone
• SMILES: Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCN(C(c3ccccc3)C3CCCN(S(C)(=O)=O)C3)[C@@H](C)C2)CC1
• InChI: InChI=1S/C31H46N6O3S/c1-23-20-35(31(4)13-16-34(17-14-31)30(38)28-24(2)32-22-33-25(28)3)18-19-37(23)29(26-10-7-6-8-11-26)27-12-9-15-36(21-27)41(5,39)40/h6-8,10-11,22-23,27,29H,9,12-21H2,1-5H3/t23-,27?,29?/m0/s1
• InChIKey: AFCYFWWIWQLFRA-OVKSCACVSA-N
• XLogP: 3.51
• TPSA: 89.95 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.82
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(1-methylsulfonylpiperidin-3-yl)-phenylmethyl]piperazin-1-yl]piperidin-1-yl]methanone?

The IUPAC name of (4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(1-methylsulfonylpiperidin-3-yl)-phenylmethyl]piperazin-1-yl]piperidin-1-yl]methanone (CID 10460909) is (4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(1-methylsulfonylpiperidin-3-yl)-phenylmethyl]piperazin-1-yl]piperidin-1-yl]methanone.

What is the SMILES notation for (4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(1-methylsulfonylpiperidin-3-yl)-phenylmethyl]piperazin-1-yl]piperidin-1-yl]methanone?

The canonical SMILES for (4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(1-methylsulfonylpiperidin-3-yl)-phenylmethyl]piperazin-1-yl]piperidin-1-yl]methanone is Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCN(C(c3ccccc3)C3CCCN(S(C)(=O)=O)C3)[C@@H](C)C2)CC1.

What is the InChIKey of (4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(1-methylsulfonylpiperidin-3-yl)-phenylmethyl]piperazin-1-yl]piperidin-1-yl]methanone?

The InChIKey is AFCYFWWIWQLFRA-OVKSCACVSA-N. The full InChI is InChI=1S/C31H46N6O3S/c1-23-20-35(31(4)13-16-34(17-14-31)30(38)28-24(2)32-22-33-25(28)3)18-19-37(23)29(26-10-7-6-8-11-26)27-12-9-15-36(21-27)41(5,39)40/h6-8,10-11,22-23,27,29H,9,12-21H2,1-5H3/t23-,27?,29?/m0/s1.

What are the key properties of (4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(1-methylsulfonylpiperidin-3-yl)-phenylmethyl]piperazin-1-yl]piperidin-1-yl]methanone?

(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(1-methylsulfonylpiperidin-3-yl)-phenylmethyl]piperazin-1-yl]piperidin-1-yl]methanone has a molecular weight of 582.82 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(1-methylsulfonylpiperidin-3-yl)-phenylmethyl]piperazin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 10460909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).