(4,6-dimethylpyrimidin-5-yl)-[4-[(3S)-4-[(R)-(1-ethylsulfonylpiperidin-4-yl)-phenylmethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone

C32H48N6O3S — CID 10121394

IUPAC(4,6-dimethylpyrimidin-5-yl)-[4-[(3S)-4-[(R)-(1-ethylsulfonylpiperidin-4-yl)-phenylmethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone
SMILESCCS(=O)(=O)N1CCC(C(c2ccccc2)N2CCN(C3(C)CCN(C(=O)c4c(C)ncnc4C)CC3)C[C@@H]2C)CC1
InChIInChI=1S/C32H48N6O3S/c1-6-42(40,41)37-16-12-28(13-17-37)30(27-10-8-7-9-11-27)38-21-20-36(22-24(38)2)32(5)14-18-35(19-15-32)31(39)29-25(3)33-23-34-26(29)4/h7-11,23-24,28,30H,6,12-22H2,1-5H3/t24-,30?/m0/s1
InChIKeyHVRQJPTXNNSGLE-YJJLJQPASA-N
MW596.84 g/mol
LogP3.90
Rot. Bonds7

About (4,6-dimethylpyrimidin-5-yl)-[4-[(3S)-4-[(R)-(1-ethylsulfonylpiperidin-4-yl)-phenylmethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone

(4,6-dimethylpyrimidin-5-yl)-[4-[(3S)-4-[(R)-(1-ethylsulfonylpiperidin-4-yl)-phenylmethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone (PubChem CID 10121394) has the molecular formula C32H48N6O3S and a molecular weight of 596.84 g/mol. Its IUPAC name is (4,6-dimethylpyrimidin-5-yl)-[4-[(3S)-4-[(R)-(1-ethylsulfonylpiperidin-4-yl)-phenylmethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name(4,6-dimethylpyrimidin-5-yl)-[4-[(3S)-4-[(R)-(1-ethylsulfonylpiperidin-4-yl)-phenylmethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone
PubChem CID10121394
Molecular FormulaC32H48N6O3S
Molecular Weight596.84 g/mol
Exact Mass596.35
IUPAC Name(4,6-dimethylpyrimidin-5-yl)-[4-[(3S)-4-[(R)-(1-ethylsulfonylpiperidin-4-yl)-phenylmethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone
SMILESCCS(=O)(=O)N1CCC(C(c2ccccc2)N2CCN(C3(C)CCN(C(=O)c4c(C)ncnc4C)CC3)C[C@@H]2C)CC1
InChIInChI=1S/C32H48N6O3S/c1-6-42(40,41)37-16-12-28(13-17-37)30(27-10-8-7-9-11-27)38-21-20-36(22-24(38)2)32(5)14-18-35(19-15-32)31(39)29-25(3)33-23-34-26(29)4/h7-11,23-24,28,30H,6,12-22H2,1-5H3/t24-,30?/m0/s1
InChIKeyHVRQJPTXNNSGLE-YJJLJQPASA-N
XLogP3.90
TPSA89.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.84
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (4,6-dimethylpyrimidin-5-yl)-[4-[(3S)-4-[(R)-(1-ethylsulfonylpiperidin-4-yl)-phenylmethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone with MolForge

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Related Compounds

(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
[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
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
(4,6-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
[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
(4,6-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-[(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-[(3S)-4-[(R)-(1-ethylsulfonylpiperidin-4-yl)-phenylmethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone?
The IUPAC name of (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) is (4,6-dimethylpyrimidin-5-yl)-[4-[(3S)-4-[(R)-(1-ethylsulfonylpiperidin-4-yl)-phenylmethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone.
What is the SMILES notation for (4,6-dimethylpyrimidin-5-yl)-[4-[(3S)-4-[(R)-(1-ethylsulfonylpiperidin-4-yl)-phenylmethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone?
The canonical SMILES for (4,6-dimethylpyrimidin-5-yl)-[4-[(3S)-4-[(R)-(1-ethylsulfonylpiperidin-4-yl)-phenylmethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone is CCS(=O)(=O)N1CCC(C(c2ccccc2)N2CCN(C3(C)CCN(C(=O)c4c(C)ncnc4C)CC3)C[C@@H]2C)CC1.
What is the InChIKey of (4,6-dimethylpyrimidin-5-yl)-[4-[(3S)-4-[(R)-(1-ethylsulfonylpiperidin-4-yl)-phenylmethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone?
The InChIKey is HVRQJPTXNNSGLE-YJJLJQPASA-N. The full InChI is InChI=1S/C32H48N6O3S/c1-6-42(40,41)37-16-12-28(13-17-37)30(27-10-8-7-9-11-27)38-21-20-36(22-24(38)2)32(5)14-18-35(19-15-32)31(39)29-25(3)33-23-34-26(29)4/h7-11,23-24,28,30H,6,12-22H2,1-5H3/t24-,30?/m0/s1.
What are the key properties of (4,6-dimethylpyrimidin-5-yl)-[4-[(3S)-4-[(R)-(1-ethylsulfonylpiperidin-4-yl)-phenylmethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone?
(4,6-dimethylpyrimidin-5-yl)-[4-[(3S)-4-[(R)-(1-ethylsulfonylpiperidin-4-yl)-phenylmethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone has a molecular weight of 596.84 g/mol, XLogP of 3.90, 7 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-[(3S)-4-[(R)-(1-ethylsulfonylpiperidin-4-yl)-phenylmethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 10121394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).