[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3,5-dimethylphenyl)methanone;tert-butyl N-[(3S)-1-[6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;3,5-dimethylbenzoic acid

C55H74N12O5 — CID 157395838

IUPAC[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3,5-dimethylphenyl)methanone;tert-butyl N-[(3S)-1-[6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;3,5-dimethylbenzoic acid
SMILESCc1cc(C)cc(C(=O)N2CCCC[C@H]2c2cc3nc(N4CC[C@H](N)C4)c(C)cn3n2)c1.Cc1cc(C)cc(C(=O)O)c1.Cc1cn2nc([C@@H]3CCCCN3)cc2nc1N1CC[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C25H32N6O.C21H32N6O2.C9H10O2/c1-16-10-17(2)12-19(11-16)25(32)30-8-5-4-6-22(30)21-13-23-27-24(18(3)14-31(23)28-21)29-9-7-20(26)15-29;1-14-12-27-18(11-17(25-27)16-7-5-6-9-22-16)24-19(14)26-10-8-15(13-26)23-20(28)29-21(2,3)4;1-6-3-7(2)5-8(4-6)9(10)11/h10-14,20,22H,4-9,15,26H2,1-3H3;11-12,15-16,22H,5-10,13H2,1-4H3,(H,23,28);3-5H,1-2H3,(H,10,11)/t20-,22-;15-,16-;/m00./s1
InChIKeyBMOGPUJURZRMCW-JFVWEGRQSA-N
MW983.28 g/mol
LogP8.52
Rot. Bonds7

About [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3,5-dimethylphenyl)methanone;tert-butyl N-[(3S)-1-[6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;3,5-dimethylbenzoic acid

[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3,5-dimethylphenyl)methanone;tert-butyl N-[(3S)-1-[6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;3,5-dimethylbenzoic acid (PubChem CID 157395838) has the molecular formula C55H74N12O5 and a molecular weight of 983.28 g/mol. Its IUPAC name is [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3,5-dimethylphenyl)methanone;tert-butyl N-[(3S)-1-[6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;3,5-dimethylbenzoic acid.

Molecular Properties

Compound Name[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3,5-dimethylphenyl)methanone;tert-butyl N-[(3S)-1-[6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;3,5-dimethylbenzoic acid
PubChem CID157395838
Molecular FormulaC55H74N12O5
Molecular Weight983.28 g/mol
Exact Mass982.59
IUPAC Name[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3,5-dimethylphenyl)methanone;tert-butyl N-[(3S)-1-[6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;3,5-dimethylbenzoic acid
SMILESCc1cc(C)cc(C(=O)N2CCCC[C@H]2c2cc3nc(N4CC[C@H](N)C4)c(C)cn3n2)c1.Cc1cc(C)cc(C(=O)O)c1.Cc1cn2nc([C@@H]3CCCCN3)cc2nc1N1CC[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C25H32N6O.C21H32N6O2.C9H10O2/c1-16-10-17(2)12-19(11-16)25(32)30-8-5-4-6-22(30)21-13-23-27-24(18(3)14-31(23)28-21)29-9-7-20(26)15-29;1-14-12-27-18(11-17(25-27)16-7-5-6-9-22-16)24-19(14)26-10-8-15(13-26)23-20(28)29-21(2,3)4;1-6-3-7(2)5-8(4-6)9(10)11/h10-14,20,22H,4-9,15,26H2,1-3H3;11-12,15-16,22H,5-10,13H2,1-4H3,(H,23,28);3-5H,1-2H3,(H,10,11)/t20-,22-;15-,16-;/m00./s1
InChIKeyBMOGPUJURZRMCW-JFVWEGRQSA-N
XLogP8.52
TPSA200.85 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500983.28
LogP ≤ 58.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3,5-dimethylphenyl)methanone;tert-butyl N-[(3S)-1-[6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;3,5-dimethylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[3-[8-[[6-(2-Methylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoyl]amino]benzoic acid
CID 71525522
tert-butyl N-[(3R,5R)-1-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]carbamate
CID 156829151
tert-butyl N-[(7R)-2-[2-[1-(cyclopropylmethyl)-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate
CID 156829422
bis(2-[4-[[4-(3-aminopropyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]ethanone);tert-butyl N-[3-[4-[[4-[2-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]carbamate;3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoic acid
CID 157923200
10-Methyl-4-[3-(morpholine-4-carbonyl)phenyl]-7-[3-(trifluoromethyl)phenyl]-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one;3-[10-methyl-5-oxo-7-[3-(trifluoromethyl)phenyl]-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-yl]benzoic acid;morpholine
CID 157990215
4-[4-amino-1-[(3R)-1-[(E)-4-(methylamino)but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;tert-butyl N-[(E)-4-[(3R)-3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-oxobut-2-enyl]-N-methylcarbamate;methanol
CID 159422578
tert-butyl N-[2-[[4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]ethyl]carbamate;N-[2-(dimethylamino)ethyl]-4-[[8-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;4-[[8-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;4-[[8-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-piperidin-4-ylbenzamide
CID 159454342
tert-butyl 4-(2-aminoethyl)piperidine-1-carboxylate;tert-butyl 4-[2-[[7-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]ethyl]piperidine-1-carboxylate;7-methyl-N-(2-piperidin-4-ylethyl)-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide;7-methyl-N-[2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]ethyl]-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide;7-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid;pyridine-3-carbaldehyde
CID 159996457
4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-isocyano-2-pyridinyl)benzamide;tert-butyl (3R)-3-[4-amino-3-[4-[(4-isocyano-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetaldehyde
CID 160850576
4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;tert-butyl N-[(E)-4-[(3R)-3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-oxobut-2-enyl]-N-methylcarbamate;methane;(E)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]but-2-enoic acid
CID 161002827
3-(4-fluorophenyl)-1-methylpyrazole-5-carboxylic acid;[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]methanone;(2R)-1,1,1-trifluoro-2-[(5S)-5-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-3-yl]propan-2-ol
CID 161611147
Tert-butyl 4-[[4-[2-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoic acid
CID 161863348

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3,5-dimethylphenyl)methanone;tert-butyl N-[(3S)-1-[6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;3,5-dimethylbenzoic acid?
The IUPAC name of [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3,5-dimethylphenyl)methanone;tert-butyl N-[(3S)-1-[6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;3,5-dimethylbenzoic acid (CID 157395838) is [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3,5-dimethylphenyl)methanone;tert-butyl N-[(3S)-1-[6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;3,5-dimethylbenzoic acid.
What is the SMILES notation for [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3,5-dimethylphenyl)methanone;tert-butyl N-[(3S)-1-[6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;3,5-dimethylbenzoic acid?
The canonical SMILES for [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3,5-dimethylphenyl)methanone;tert-butyl N-[(3S)-1-[6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;3,5-dimethylbenzoic acid is Cc1cc(C)cc(C(=O)N2CCCC[C@H]2c2cc3nc(N4CC[C@H](N)C4)c(C)cn3n2)c1.Cc1cc(C)cc(C(=O)O)c1.Cc1cn2nc([C@@H]3CCCCN3)cc2nc1N1CC[C@H](NC(=O)OC(C)(C)C)C1.
What is the InChIKey of [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3,5-dimethylphenyl)methanone;tert-butyl N-[(3S)-1-[6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;3,5-dimethylbenzoic acid?
The InChIKey is BMOGPUJURZRMCW-JFVWEGRQSA-N. The full InChI is InChI=1S/C25H32N6O.C21H32N6O2.C9H10O2/c1-16-10-17(2)12-19(11-16)25(32)30-8-5-4-6-22(30)21-13-23-27-24(18(3)14-31(23)28-21)29-9-7-20(26)15-29;1-14-12-27-18(11-17(25-27)16-7-5-6-9-22-16)24-19(14)26-10-8-15(13-26)23-20(28)29-21(2,3)4;1-6-3-7(2)5-8(4-6)9(10)11/h10-14,20,22H,4-9,15,26H2,1-3H3;11-12,15-16,22H,5-10,13H2,1-4H3,(H,23,28);3-5H,1-2H3,(H,10,11)/t20-,22-;15-,16-;/m00./s1.
What are the key properties of [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3,5-dimethylphenyl)methanone;tert-butyl N-[(3S)-1-[6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;3,5-dimethylbenzoic acid?
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3,5-dimethylphenyl)methanone;tert-butyl N-[(3S)-1-[6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;3,5-dimethylbenzoic acid has a molecular weight of 983.28 g/mol, XLogP of 8.52, 7 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3,5-dimethylphenyl)methanone;tert-butyl N-[(3S)-1-[6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;3,5-dimethylbenzoic acid is sourced from PubChem (CID 157395838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).