tert-butyl (2S)-2-(7-cyclopropyl-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;N-[2-[(2S)-2-(7-cyclopropyl-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;methane;2-(methanesulfonamido)-5-methylbenzoic acid

C56H76N10O9S2 — CID 159140756

IUPACtert-butyl (2S)-2-(7-cyclopropyl-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;N-[2-[(2S)-2-(7-cyclopropyl-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;methane;2-(methanesulfonamido)-5-methylbenzoic acid
SMILESC.Cc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCC[C@H]2c2cc3nc(C)c(C)c(C4CC4)n3n2)c1.Cc1ccc(NS(C)(=O)=O)c(C(=O)O)c1.Cc1nc2cc([C@@H]3CCCCN3C(=O)OC(C)(C)C)nn2c(C2CC2)c1C
InChIInChI=1S/C25H31N5O3S.C21H30N4O2.C9H11NO4S.CH4/c1-15-8-11-20(28-34(4,32)33)19(13-15)25(31)29-12-6-5-7-22(29)21-14-23-26-17(3)16(2)24(18-9-10-18)30(23)27-21;1-13-14(2)22-18-12-16(23-25(18)19(13)15-9-10-15)17-8-6-7-11-24(17)20(26)27-21(3,4)5;1-6-3-4-8(10-15(2,13)14)7(5-6)9(11)12;/h8,11,13-14,18,22,28H,5-7,9-10,12H2,1-4H3;12,15,17H,6-11H2,1-5H3;3-5,10H,1-2H3,(H,11,12);1H4/t22-;17-;;/m00../s1
InChIKeyKIBHNJGEBKRIHR-UCUHKZHCSA-N
MW1097.42 g/mol
LogP10.66
Rot. Bonds10

About tert-butyl (2S)-2-(7-cyclopropyl-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;N-[2-[(2S)-2-(7-cyclopropyl-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;methane;2-(methanesulfonamido)-5-methylbenzoic acid

tert-butyl (2S)-2-(7-cyclopropyl-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;N-[2-[(2S)-2-(7-cyclopropyl-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;methane;2-(methanesulfonamido)-5-methylbenzoic acid (PubChem CID 159140756) has the molecular formula C56H76N10O9S2 and a molecular weight of 1097.42 g/mol. Its IUPAC name is tert-butyl (2S)-2-(7-cyclopropyl-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;N-[2-[(2S)-2-(7-cyclopropyl-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;methane;2-(methanesulfonamido)-5-methylbenzoic acid.

Molecular Properties

Compound Nametert-butyl (2S)-2-(7-cyclopropyl-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;N-[2-[(2S)-2-(7-cyclopropyl-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;methane;2-(methanesulfonamido)-5-methylbenzoic acid
PubChem CID159140756
Molecular FormulaC56H76N10O9S2
Molecular Weight1097.42 g/mol
Exact Mass1096.52
IUPAC Nametert-butyl (2S)-2-(7-cyclopropyl-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;N-[2-[(2S)-2-(7-cyclopropyl-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;methane;2-(methanesulfonamido)-5-methylbenzoic acid
SMILESC.Cc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCC[C@H]2c2cc3nc(C)c(C)c(C4CC4)n3n2)c1.Cc1ccc(NS(C)(=O)=O)c(C(=O)O)c1.Cc1nc2cc([C@@H]3CCCCN3C(=O)OC(C)(C)C)nn2c(C2CC2)c1C
InChIInChI=1S/C25H31N5O3S.C21H30N4O2.C9H11NO4S.CH4/c1-15-8-11-20(28-34(4,32)33)19(13-15)25(31)29-12-6-5-7-22(29)21-14-23-26-17(3)16(2)24(18-9-10-18)30(23)27-21;1-13-14(2)22-18-12-16(23-25(18)19(13)15-9-10-15)17-8-6-7-11-24(17)20(26)27-21(3,4)5;1-6-3-4-8(10-15(2,13)14)7(5-6)9(11)12;/h8,11,13-14,18,22,28H,5-7,9-10,12H2,1-4H3;12,15,17H,6-11H2,1-5H3;3-5,10H,1-2H3,(H,11,12);1H4/t22-;17-;;/m00../s1
InChIKeyKIBHNJGEBKRIHR-UCUHKZHCSA-N
XLogP10.66
TPSA239.87 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001097.42
LogP ≤ 510.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze tert-butyl (2S)-2-(7-cyclopropyl-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;N-[2-[(2S)-2-(7-cyclopropyl-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;methane;2-(methanesulfonamido)-5-methylbenzoic acid with MolForge

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Related Compounds

5-[[2-[[5,6-dimethyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopropyl]methyl]-2-(methanesulfonamido)benzoic acid
CID 130205346
[1-[5-[(3S)-3-aminopyrrolidin-1-yl]-2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-7-yl]-2-methylpropan-2-yl] N-[(3S)-1-[2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate
CID 130205408
2-(methanesulfonamido)-5-methylbenzoic acid;N,N,5,6-tetramethyl-2-piperidin-2-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 144302718
5,6-Dimethyl-7-piperidin-1-yl-2-piperidin-2-ylpyrazolo[1,5-a]pyrimidine;2-(methanesulfonamido)-5-methylbenzoic acid
CID 144302906
5-[2-[7-(cyclopropylamino)-5-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethyl]-2-(methanesulfonamido)benzoic acid
CID 144302970
5,6-Dimethyl-2-piperidin-2-yl-7-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidine;2-(methanesulfonamido)-5-methylbenzoic acid
CID 144303111
2-(methanesulfonamido)-5-[[2-[7-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclopropyl]methyl]benzoic acid
CID 146791372
tert-butyl (2S)-2-(5-cyclopropyl-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;[(2S)-2-(5-cyclopropyl-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]-[5-ethyl-2-(methylsulfonylmethyl)phenyl]methanone;5-ethyl-2-(methylsulfonylmethyl)benzoic acid;hydrochloride
CID 157146280
tert-butyl (2S)-2-(2,4-dimethylpyrazolo[1,5-a][1,3,5]triazin-7-yl)piperidine-1-carboxylate;N-[2-[(2S)-2-(2,4-dimethylpyrazolo[1,5-a][1,3,5]triazin-7-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;2-(methanesulfonamido)-5-methylbenzoyl chloride
CID 157253869
tert-butyl (2S)-2-(5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;N-[2-[(2S)-2-(5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;2-(methanesulfonamido)-5-methylbenzoic acid;hydrochloride
CID 157267508
4-[6-[4-[4-[(2-Methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylic acid;4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylic acid
CID 157271598
5-cyclopropyl-7-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine;[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-methylphenyl]methanone;2-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-methylbenzoic acid;methane
CID 157317994

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(7-cyclopropyl-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;N-[2-[(2S)-2-(7-cyclopropyl-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;methane;2-(methanesulfonamido)-5-methylbenzoic acid?
The IUPAC name of tert-butyl (2S)-2-(7-cyclopropyl-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;N-[2-[(2S)-2-(7-cyclopropyl-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;methane;2-(methanesulfonamido)-5-methylbenzoic acid (CID 159140756) is tert-butyl (2S)-2-(7-cyclopropyl-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;N-[2-[(2S)-2-(7-cyclopropyl-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;methane;2-(methanesulfonamido)-5-methylbenzoic acid.
What is the SMILES notation for tert-butyl (2S)-2-(7-cyclopropyl-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;N-[2-[(2S)-2-(7-cyclopropyl-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;methane;2-(methanesulfonamido)-5-methylbenzoic acid?
The canonical SMILES for tert-butyl (2S)-2-(7-cyclopropyl-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;N-[2-[(2S)-2-(7-cyclopropyl-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;methane;2-(methanesulfonamido)-5-methylbenzoic acid is C.Cc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCC[C@H]2c2cc3nc(C)c(C)c(C4CC4)n3n2)c1.Cc1ccc(NS(C)(=O)=O)c(C(=O)O)c1.Cc1nc2cc([C@@H]3CCCCN3C(=O)OC(C)(C)C)nn2c(C2CC2)c1C.
What is the InChIKey of tert-butyl (2S)-2-(7-cyclopropyl-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;N-[2-[(2S)-2-(7-cyclopropyl-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;methane;2-(methanesulfonamido)-5-methylbenzoic acid?
The InChIKey is KIBHNJGEBKRIHR-UCUHKZHCSA-N. The full InChI is InChI=1S/C25H31N5O3S.C21H30N4O2.C9H11NO4S.CH4/c1-15-8-11-20(28-34(4,32)33)19(13-15)25(31)29-12-6-5-7-22(29)21-14-23-26-17(3)16(2)24(18-9-10-18)30(23)27-21;1-13-14(2)22-18-12-16(23-25(18)19(13)15-9-10-15)17-8-6-7-11-24(17)20(26)27-21(3,4)5;1-6-3-4-8(10-15(2,13)14)7(5-6)9(11)12;/h8,11,13-14,18,22,28H,5-7,9-10,12H2,1-4H3;12,15,17H,6-11H2,1-5H3;3-5,10H,1-2H3,(H,11,12);1H4/t22-;17-;;/m00../s1.
What are the key properties of tert-butyl (2S)-2-(7-cyclopropyl-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;N-[2-[(2S)-2-(7-cyclopropyl-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;methane;2-(methanesulfonamido)-5-methylbenzoic acid?
tert-butyl (2S)-2-(7-cyclopropyl-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;N-[2-[(2S)-2-(7-cyclopropyl-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;methane;2-(methanesulfonamido)-5-methylbenzoic acid has a molecular weight of 1097.42 g/mol, XLogP of 10.66, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(7-cyclopropyl-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;N-[2-[(2S)-2-(7-cyclopropyl-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;methane;2-(methanesulfonamido)-5-methylbenzoic acid is sourced from PubChem (CID 159140756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).