tert-butyl (2S)-2-(7-acetamido-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;methane;2-(methanesulfonamido)-5-methylbenzoic acid;N-[2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]acetamide

C55H78N12O11S2 — CID 158202566

IUPACtert-butyl (2S)-2-(7-acetamido-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;methane;2-(methanesulfonamido)-5-methylbenzoic acid;N-[2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]acetamide
SMILESC.C.CC(=O)Nc1c(C)c(C)nc2cc([C@@H]3CCCCN3C(=O)OC(C)(C)C)nn12.CC(=O)Nc1c(C)c(C)nc2cc([C@@H]3CCCCN3C(=O)c3cc(C)ccc3NS(C)(=O)=O)nn12.Cc1ccc(NS(C)(=O)=O)c(C(=O)O)c1
InChIInChI=1S/C24H30N6O4S.C20H29N5O3.C9H11NO4S.2CH4/c1-14-9-10-19(28-35(5,33)34)18(12-14)24(32)29-11-7-6-8-21(29)20-13-22-25-16(3)15(2)23(26-17(4)31)30(22)27-20;1-12-13(2)21-17-11-15(23-25(17)18(12)22-14(3)26)16-9-7-8-10-24(16)19(27)28-20(4,5)6;1-6-3-4-8(10-15(2,13)14)7(5-6)9(11)12;;/h9-10,12-13,21,28H,6-8,11H2,1-5H3,(H,26,31);11,16H,7-10H2,1-6H3,(H,22,26);3-5,10H,1-2H3,(H,11,12);2*1H4/t21-;16-;;;/m00.../s1
InChIKeyGBCQNIWRRCYMJK-MJAHVXAKSA-N
MW1147.44 g/mol
LogP9.46
Rot. Bonds10

About tert-butyl (2S)-2-(7-acetamido-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;methane;2-(methanesulfonamido)-5-methylbenzoic acid;N-[2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]acetamide

tert-butyl (2S)-2-(7-acetamido-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;methane;2-(methanesulfonamido)-5-methylbenzoic acid;N-[2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]acetamide (PubChem CID 158202566) has the molecular formula C55H78N12O11S2 and a molecular weight of 1147.44 g/mol. Its IUPAC name is tert-butyl (2S)-2-(7-acetamido-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;methane;2-(methanesulfonamido)-5-methylbenzoic acid;N-[2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]acetamide.

Molecular Properties

Compound Nametert-butyl (2S)-2-(7-acetamido-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;methane;2-(methanesulfonamido)-5-methylbenzoic acid;N-[2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]acetamide
PubChem CID158202566
Molecular FormulaC55H78N12O11S2
Molecular Weight1147.44 g/mol
Exact Mass1146.54
IUPAC Nametert-butyl (2S)-2-(7-acetamido-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;methane;2-(methanesulfonamido)-5-methylbenzoic acid;N-[2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]acetamide
SMILESC.C.CC(=O)Nc1c(C)c(C)nc2cc([C@@H]3CCCCN3C(=O)OC(C)(C)C)nn12.CC(=O)Nc1c(C)c(C)nc2cc([C@@H]3CCCCN3C(=O)c3cc(C)ccc3NS(C)(=O)=O)nn12.Cc1ccc(NS(C)(=O)=O)c(C(=O)O)c1
InChIInChI=1S/C24H30N6O4S.C20H29N5O3.C9H11NO4S.2CH4/c1-14-9-10-19(28-35(5,33)34)18(12-14)24(32)29-11-7-6-8-21(29)20-13-22-25-16(3)15(2)23(26-17(4)31)30(22)27-20;1-12-13(2)21-17-11-15(23-25(17)18(12)22-14(3)26)16-9-7-8-10-24(16)19(27)28-20(4,5)6;1-6-3-4-8(10-15(2,13)14)7(5-6)9(11)12;;/h9-10,12-13,21,28H,6-8,11H2,1-5H3,(H,26,31);11,16H,7-10H2,1-6H3,(H,22,26);3-5,10H,1-2H3,(H,11,12);2*1H4/t21-;16-;;;/m00.../s1
InChIKeyGBCQNIWRRCYMJK-MJAHVXAKSA-N
XLogP9.46
TPSA298.07 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001147.44
LogP ≤ 59.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Analyze tert-butyl (2S)-2-(7-acetamido-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;methane;2-(methanesulfonamido)-5-methylbenzoic acid;N-[2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]acetamide with MolForge

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Related Compounds

2-[7-(4-aminopiperidin-1-yl)-2-methylpyrazolo[1,5-a]pyrimidin-5-yl]-1-[4-(2-hydroxypropan-2-yl)phenyl]ethanone;tert-butyl N-[1-[5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-2-oxoethyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl]carbamate
CID 123658310
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-(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-acetamido-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;methane;2-(methanesulfonamido)-5-methylbenzoic acid;N-[2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]acetamide?
The IUPAC name of tert-butyl (2S)-2-(7-acetamido-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;methane;2-(methanesulfonamido)-5-methylbenzoic acid;N-[2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]acetamide (CID 158202566) is tert-butyl (2S)-2-(7-acetamido-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;methane;2-(methanesulfonamido)-5-methylbenzoic acid;N-[2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]acetamide.
What is the SMILES notation for tert-butyl (2S)-2-(7-acetamido-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;methane;2-(methanesulfonamido)-5-methylbenzoic acid;N-[2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]acetamide?
The canonical SMILES for tert-butyl (2S)-2-(7-acetamido-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;methane;2-(methanesulfonamido)-5-methylbenzoic acid;N-[2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]acetamide is C.C.CC(=O)Nc1c(C)c(C)nc2cc([C@@H]3CCCCN3C(=O)OC(C)(C)C)nn12.CC(=O)Nc1c(C)c(C)nc2cc([C@@H]3CCCCN3C(=O)c3cc(C)ccc3NS(C)(=O)=O)nn12.Cc1ccc(NS(C)(=O)=O)c(C(=O)O)c1.
What is the InChIKey of tert-butyl (2S)-2-(7-acetamido-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;methane;2-(methanesulfonamido)-5-methylbenzoic acid;N-[2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]acetamide?
The InChIKey is GBCQNIWRRCYMJK-MJAHVXAKSA-N. The full InChI is InChI=1S/C24H30N6O4S.C20H29N5O3.C9H11NO4S.2CH4/c1-14-9-10-19(28-35(5,33)34)18(12-14)24(32)29-11-7-6-8-21(29)20-13-22-25-16(3)15(2)23(26-17(4)31)30(22)27-20;1-12-13(2)21-17-11-15(23-25(17)18(12)22-14(3)26)16-9-7-8-10-24(16)19(27)28-20(4,5)6;1-6-3-4-8(10-15(2,13)14)7(5-6)9(11)12;;/h9-10,12-13,21,28H,6-8,11H2,1-5H3,(H,26,31);11,16H,7-10H2,1-6H3,(H,22,26);3-5,10H,1-2H3,(H,11,12);2*1H4/t21-;16-;;;/m00.../s1.
What are the key properties of tert-butyl (2S)-2-(7-acetamido-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;methane;2-(methanesulfonamido)-5-methylbenzoic acid;N-[2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]acetamide?
tert-butyl (2S)-2-(7-acetamido-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;methane;2-(methanesulfonamido)-5-methylbenzoic acid;N-[2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]acetamide has a molecular weight of 1147.44 g/mol, XLogP of 9.46, 10 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(7-acetamido-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;methane;2-(methanesulfonamido)-5-methylbenzoic acid;N-[2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]acetamide is sourced from PubChem (CID 158202566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).