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

C31H46N6O3S — CID 122408954

IUPAC(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(S)-(1-methylsulfonylpiperidin-4-yl)-phenylmethyl]piperazin-1-yl]piperidin-1-yl]methanone
SMILESCc1ncnc(C)c1C(=O)N1CCC(C)(N2CCN(C(c3ccccc3)C3CCN(S(C)(=O)=O)CC3)[C@@H](C)C2)CC1
InChIInChI=1S/C31H46N6O3S/c1-23-21-35(31(4)13-17-34(18-14-31)30(38)28-24(2)32-22-33-25(28)3)19-20-37(23)29(26-9-7-6-8-10-26)27-11-15-36(16-12-27)41(5,39)40/h6-10,22-23,27,29H,11-21H2,1-5H3/t23-,29?/m0/s1
InChIKeyLJXYVZYBVJJUGJ-QASNXKAYSA-N
MW582.82 g/mol
LogP3.51
Rot. Bonds6

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

(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(S)-(1-methylsulfonylpiperidin-4-yl)-phenylmethyl]piperazin-1-yl]piperidin-1-yl]methanone (PubChem CID 122408954) 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-[(S)-(1-methylsulfonylpiperidin-4-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-[(S)-(1-methylsulfonylpiperidin-4-yl)-phenylmethyl]piperazin-1-yl]piperidin-1-yl]methanone
PubChem CID122408954
Molecular FormulaC31H46N6O3S
Molecular Weight582.82 g/mol
Exact Mass582.34
IUPAC Name(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(S)-(1-methylsulfonylpiperidin-4-yl)-phenylmethyl]piperazin-1-yl]piperidin-1-yl]methanone
SMILESCc1ncnc(C)c1C(=O)N1CCC(C)(N2CCN(C(c3ccccc3)C3CCN(S(C)(=O)=O)CC3)[C@@H](C)C2)CC1
InChIInChI=1S/C31H46N6O3S/c1-23-21-35(31(4)13-17-34(18-14-31)30(38)28-24(2)32-22-33-25(28)3)19-20-37(23)29(26-9-7-6-8-10-26)27-11-15-36(16-12-27)41(5,39)40/h6-10,22-23,27,29H,11-21H2,1-5H3/t23-,29?/m0/s1
InChIKeyLJXYVZYBVJJUGJ-QASNXKAYSA-N
XLogP3.51
TPSA89.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.82
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(4,6-dimethylpyrimidin-5-yl)-[4-[(3S)-4-[(R)-(1-ethylsulfonylpiperidin-4-yl)-phenylmethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone
CID 10121394
[4-[(3S)-4-[(R)-(1-cyclopropylsulfonylpiperidin-4-yl)-phenylmethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone
CID 10145558
(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
(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(R)-(1-methylsulfonylpiperidin-4-yl)-thiophen-2-ylmethyl]piperazin-1-yl]piperidin-1-yl]methanone
CID 10232143
(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 10413811
bromomethane;[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
CID 11498592
[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
butanedioic 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
CID 11714702
[4-[4-[(R)-(1-cyclopropylsulfonylpyrrolidin-3-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone
CID 71105398
4-[(1S)-1-[(2S)-4-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylethyl]-N,N-dimethylpiperidine-1-sulfonamide
CID 10189372
(4,6-dimethylpyrimidin-5-yl)-[4-[4-[(3-fluorophenyl)-pyrrolidin-3-ylmethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone
CID 142913154
[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

Frequently Asked Questions

What is the IUPAC name of (4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(S)-(1-methylsulfonylpiperidin-4-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-[(S)-(1-methylsulfonylpiperidin-4-yl)-phenylmethyl]piperazin-1-yl]piperidin-1-yl]methanone (CID 122408954) is (4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(S)-(1-methylsulfonylpiperidin-4-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-[(S)-(1-methylsulfonylpiperidin-4-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-[(S)-(1-methylsulfonylpiperidin-4-yl)-phenylmethyl]piperazin-1-yl]piperidin-1-yl]methanone is Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCN(C(c3ccccc3)C3CCN(S(C)(=O)=O)CC3)[C@@H](C)C2)CC1.
What is the InChIKey of (4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(S)-(1-methylsulfonylpiperidin-4-yl)-phenylmethyl]piperazin-1-yl]piperidin-1-yl]methanone?
The InChIKey is LJXYVZYBVJJUGJ-QASNXKAYSA-N. The full InChI is InChI=1S/C31H46N6O3S/c1-23-21-35(31(4)13-17-34(18-14-31)30(38)28-24(2)32-22-33-25(28)3)19-20-37(23)29(26-9-7-6-8-10-26)27-11-15-36(16-12-27)41(5,39)40/h6-10,22-23,27,29H,11-21H2,1-5H3/t23-,29?/m0/s1.
What are the key properties of (4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(S)-(1-methylsulfonylpiperidin-4-yl)-phenylmethyl]piperazin-1-yl]piperidin-1-yl]methanone?
(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(S)-(1-methylsulfonylpiperidin-4-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-[(S)-(1-methylsulfonylpiperidin-4-yl)-phenylmethyl]piperazin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 122408954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).