(2,5-dimethylphenyl)-[(2S)-2-(6-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]methanone;methylsulfonylmethane

C29H34N4O3S — CID 145014752

IUPAC(2,5-dimethylphenyl)-[(2S)-2-(6-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]methanone;methylsulfonylmethane
SMILESCS(C)(=O)=O.Cc1ccc(C)c(C(=O)N2CCCC[C@H]2c2cc3nc(-c4ccccc4)c(C)cn3n2)c1
InChIInChI=1S/C27H28N4O.C2H6O2S/c1-18-12-13-19(2)22(15-18)27(32)30-14-8-7-11-24(30)23-16-25-28-26(20(3)17-31(25)29-23)21-9-5-4-6-10-21;1-5(2,3)4/h4-6,9-10,12-13,15-17,24H,7-8,11,14H2,1-3H3;1-2H3/t24-;/m0./s1
InChIKeyOMZIZCVMFDIDBV-JIDHJSLPSA-N
MW518.68 g/mol
LogP5.35
Rot. Bonds3

About (2,5-dimethylphenyl)-[(2S)-2-(6-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]methanone;methylsulfonylmethane

(2,5-dimethylphenyl)-[(2S)-2-(6-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]methanone;methylsulfonylmethane (PubChem CID 145014752) has the molecular formula C29H34N4O3S and a molecular weight of 518.68 g/mol. Its IUPAC name is (2,5-dimethylphenyl)-[(2S)-2-(6-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]methanone;methylsulfonylmethane.

Molecular Properties

Compound Name(2,5-dimethylphenyl)-[(2S)-2-(6-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]methanone;methylsulfonylmethane
PubChem CID145014752
Molecular FormulaC29H34N4O3S
Molecular Weight518.68 g/mol
Exact Mass518.24
IUPAC Name(2,5-dimethylphenyl)-[(2S)-2-(6-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]methanone;methylsulfonylmethane
SMILESCS(C)(=O)=O.Cc1ccc(C)c(C(=O)N2CCCC[C@H]2c2cc3nc(-c4ccccc4)c(C)cn3n2)c1
InChIInChI=1S/C27H28N4O.C2H6O2S/c1-18-12-13-19(2)22(15-18)27(32)30-14-8-7-11-24(30)23-16-25-28-26(20(3)17-31(25)29-23)21-9-5-4-6-10-21;1-5(2,3)4/h4-6,9-10,12-13,15-17,24H,7-8,11,14H2,1-3H3;1-2H3/t24-;/m0./s1
InChIKeyOMZIZCVMFDIDBV-JIDHJSLPSA-N
XLogP5.35
TPSA84.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.68
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 58029877
[(2S)-2-[5-[(7S)-7-amino-5-azaspiro[2.4]heptan-5-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,5-dimethylphenyl)methanone;ethane;formaldehyde
CID 145014708
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-fluoro-4-methylphenyl)methanone
CID 58030137
1-[6-methyl-2-[1-(2-phenylbenzoyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile
CID 123173645
(3S)-1-[2-[(2S)-1-(2-chloro-5-methylbenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile
CID 131996401
N-[2-[(2S)-2-[5-(azetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide
CID 58029553
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-hydroxyphenyl)methanone
CID 58029869
[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-chloro-4-methylphenyl)methanone
CID 76668315
(4-methyl-2-pyridinyl)-[2-(6-methyl-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]methanone
CID 123918214
(2-fluoro-4-methylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-(methylideneamino)cyclopentyl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone
CID 130205336
[2-[5-(3-hydroxy-4-methylpyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-methoxyphenyl)methanone
CID 123357735
(2-amino-5-chlorophenyl)-[2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]methanone
CID 76668101

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylphenyl)-[(2S)-2-(6-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]methanone;methylsulfonylmethane?
The IUPAC name of (2,5-dimethylphenyl)-[(2S)-2-(6-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]methanone;methylsulfonylmethane (CID 145014752) is (2,5-dimethylphenyl)-[(2S)-2-(6-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]methanone;methylsulfonylmethane.
What is the SMILES notation for (2,5-dimethylphenyl)-[(2S)-2-(6-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]methanone;methylsulfonylmethane?
The canonical SMILES for (2,5-dimethylphenyl)-[(2S)-2-(6-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]methanone;methylsulfonylmethane is CS(C)(=O)=O.Cc1ccc(C)c(C(=O)N2CCCC[C@H]2c2cc3nc(-c4ccccc4)c(C)cn3n2)c1.
What is the InChIKey of (2,5-dimethylphenyl)-[(2S)-2-(6-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]methanone;methylsulfonylmethane?
The InChIKey is OMZIZCVMFDIDBV-JIDHJSLPSA-N. The full InChI is InChI=1S/C27H28N4O.C2H6O2S/c1-18-12-13-19(2)22(15-18)27(32)30-14-8-7-11-24(30)23-16-25-28-26(20(3)17-31(25)29-23)21-9-5-4-6-10-21;1-5(2,3)4/h4-6,9-10,12-13,15-17,24H,7-8,11,14H2,1-3H3;1-2H3/t24-;/m0./s1.
What are the key properties of (2,5-dimethylphenyl)-[(2S)-2-(6-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]methanone;methylsulfonylmethane?
(2,5-dimethylphenyl)-[(2S)-2-(6-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]methanone;methylsulfonylmethane has a molecular weight of 518.68 g/mol, XLogP of 5.35, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylphenyl)-[(2S)-2-(6-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]methanone;methylsulfonylmethane is sourced from PubChem (CID 145014752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).