[(2S,4R)-1-[(2,5-dimethylphenyl)methyl]-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrolidin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone

C26H37N5OS — CID 42339990

IUPAC[(2S,4R)-1-[(2,5-dimethylphenyl)methyl]-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrolidin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCc1ccc(C)c(CN2C[C@H](Sc3nc(C)cc(C)n3)C[C@H]2C(=O)N2CCCN(C)CC2)c1
InChIInChI=1S/C26H37N5OS/c1-18-7-8-19(2)22(13-18)16-31-17-23(33-26-27-20(3)14-21(4)28-26)15-24(31)25(32)30-10-6-9-29(5)11-12-30/h7-8,13-14,23-24H,6,9-12,15-17H2,1-5H3/t23-,24+/m1/s1
InChIKeyXQTTWHBRAVCZBT-RPWUZVMVSA-N
MW467.68 g/mol
LogP3.61
Rot. Bonds5

About [(2S,4R)-1-[(2,5-dimethylphenyl)methyl]-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrolidin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone

[(2S,4R)-1-[(2,5-dimethylphenyl)methyl]-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrolidin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 42339990) has the molecular formula C26H37N5OS and a molecular weight of 467.68 g/mol. Its IUPAC name is [(2S,4R)-1-[(2,5-dimethylphenyl)methyl]-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrolidin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[(2S,4R)-1-[(2,5-dimethylphenyl)methyl]-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrolidin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
PubChem CID42339990
Molecular FormulaC26H37N5OS
Molecular Weight467.68 g/mol
Exact Mass467.27
IUPAC Name[(2S,4R)-1-[(2,5-dimethylphenyl)methyl]-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrolidin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCc1ccc(C)c(CN2C[C@H](Sc3nc(C)cc(C)n3)C[C@H]2C(=O)N2CCCN(C)CC2)c1
InChIInChI=1S/C26H37N5OS/c1-18-7-8-19(2)22(13-18)16-31-17-23(33-26-27-20(3)14-21(4)28-26)15-24(31)25(32)30-10-6-9-29(5)11-12-30/h7-8,13-14,23-24H,6,9-12,15-17H2,1-5H3/t23-,24+/m1/s1
InChIKeyXQTTWHBRAVCZBT-RPWUZVMVSA-N
XLogP3.61
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.68
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S,4R)-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-[(3-fluorophenyl)methyl]pyrrolidin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 42356794
[(2S,4S)-1-[(2,5-dimethylphenyl)methyl]-4-pyridin-2-ylsulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 126465025
[(2S,4R)-1-[(4-methoxynaphthalen-1-yl)methyl]-4-(4-methoxyphenyl)sulfanylpyrrolidin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 42472055
(4-methyl-1,4-diazepan-1-yl)-[(2S,4R)-4-(1-methylimidazol-2-yl)sulfanyl-1-[(2-prop-2-enoxyphenyl)methyl]pyrrolidin-2-yl]methanone
CID 42482418
[(2S,4R)-1-[(4-fluorophenyl)methyl]-4-(1-methylimidazol-2-yl)sulfanylpyrrolidin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 42431643
(2S,4R)-1-[(2,5-dimethylphenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-4-pyridin-2-ylsulfanylpyrrolidine-2-carboxamide
CID 42423497
(4-methyl-1,4-diazepan-1-yl)-(5-methyl-2-pyridinyl)methanone
CID 97240980
1-cyclohexylsulfanyl-3-(2,5-dimethylphenyl)propan-2-one
CID 65139678
1-(3-chloropiperidin-1-yl)-2-(2,5-dimethylphenyl)ethanone
CID 63392909
(4S)-1-(2-ethylphenyl)-4-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidin-2-one
CID 97310802
(2-bromo-5-methylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 80953724
[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]-(4-methylpiperazin-1-yl)methanone
CID 122258109

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-1-[(2,5-dimethylphenyl)methyl]-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrolidin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of [(2S,4R)-1-[(2,5-dimethylphenyl)methyl]-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrolidin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone (CID 42339990) is [(2S,4R)-1-[(2,5-dimethylphenyl)methyl]-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrolidin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [(2S,4R)-1-[(2,5-dimethylphenyl)methyl]-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrolidin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for [(2S,4R)-1-[(2,5-dimethylphenyl)methyl]-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrolidin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone is Cc1ccc(C)c(CN2C[C@H](Sc3nc(C)cc(C)n3)C[C@H]2C(=O)N2CCCN(C)CC2)c1.
What is the InChIKey of [(2S,4R)-1-[(2,5-dimethylphenyl)methyl]-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrolidin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is XQTTWHBRAVCZBT-RPWUZVMVSA-N. The full InChI is InChI=1S/C26H37N5OS/c1-18-7-8-19(2)22(13-18)16-31-17-23(33-26-27-20(3)14-21(4)28-26)15-24(31)25(32)30-10-6-9-29(5)11-12-30/h7-8,13-14,23-24H,6,9-12,15-17H2,1-5H3/t23-,24+/m1/s1.
What are the key properties of [(2S,4R)-1-[(2,5-dimethylphenyl)methyl]-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrolidin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
[(2S,4R)-1-[(2,5-dimethylphenyl)methyl]-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrolidin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 467.68 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-1-[(2,5-dimethylphenyl)methyl]-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrolidin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 42339990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).