[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-ethyl-2-pyridinyl)methanone;tert-butyl N-[(3S)-1-[6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;4-ethylpyridine-2-carboxylic acid;methane

C54H76N14O5 — CID 158629389

IUPAC[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-ethyl-2-pyridinyl)methanone;tert-butyl N-[(3S)-1-[6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;4-ethylpyridine-2-carboxylic acid;methane
SMILESC.CCc1ccnc(C(=O)N2CCCC[C@H]2c2cc3nc(N4CC[C@H](N)C4)c(C)cn3n2)c1.CCc1ccnc(C(=O)O)c1.Cc1cn2nc([C@@H]3CCCCN3)cc2nc1N1CC[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C24H31N7O.C21H32N6O2.C8H9NO2.CH4/c1-3-17-7-9-26-20(12-17)24(32)30-10-5-4-6-21(30)19-13-22-27-23(16(2)14-31(22)28-19)29-11-8-18(25)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;1-2-6-3-4-9-7(5-6)8(10)11;/h7,9,12-14,18,21H,3-6,8,10-11,15,25H2,1-2H3;11-12,15-16,22H,5-10,13H2,1-4H3,(H,23,28);3-5H,2H2,1H3,(H,10,11);1H4/t18-,21-;15-,16-;;/m00../s1
InChIKeyHYZQMQSEFLMKCR-VYWOXUTPSA-N
MW1001.29 g/mol
LogP7.83
Rot. Bonds9

About [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-ethyl-2-pyridinyl)methanone;tert-butyl N-[(3S)-1-[6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;4-ethylpyridine-2-carboxylic acid;methane

[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-ethyl-2-pyridinyl)methanone;tert-butyl N-[(3S)-1-[6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;4-ethylpyridine-2-carboxylic acid;methane (PubChem CID 158629389) has the molecular formula C54H76N14O5 and a molecular weight of 1001.29 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]-(4-ethyl-2-pyridinyl)methanone;tert-butyl N-[(3S)-1-[6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;4-ethylpyridine-2-carboxylic acid;methane.

Molecular Properties

Compound Name[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-ethyl-2-pyridinyl)methanone;tert-butyl N-[(3S)-1-[6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;4-ethylpyridine-2-carboxylic acid;methane
PubChem CID158629389
Molecular FormulaC54H76N14O5
Molecular Weight1001.29 g/mol
Exact Mass1000.61
IUPAC Name[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-ethyl-2-pyridinyl)methanone;tert-butyl N-[(3S)-1-[6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;4-ethylpyridine-2-carboxylic acid;methane
SMILESC.CCc1ccnc(C(=O)N2CCCC[C@H]2c2cc3nc(N4CC[C@H](N)C4)c(C)cn3n2)c1.CCc1ccnc(C(=O)O)c1.Cc1cn2nc([C@@H]3CCCCN3)cc2nc1N1CC[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C24H31N7O.C21H32N6O2.C8H9NO2.CH4/c1-3-17-7-9-26-20(12-17)24(32)30-10-5-4-6-21(30)19-13-22-27-23(16(2)14-31(22)28-19)29-11-8-18(25)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;1-2-6-3-4-9-7(5-6)8(10)11;/h7,9,12-14,18,21H,3-6,8,10-11,15,25H2,1-2H3;11-12,15-16,22H,5-10,13H2,1-4H3,(H,23,28);3-5H,2H2,1H3,(H,10,11);1H4/t18-,21-;15-,16-;;/m00../s1
InChIKeyHYZQMQSEFLMKCR-VYWOXUTPSA-N
XLogP7.83
TPSA226.63 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001001.29
LogP ≤ 57.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-ethyl-2-pyridinyl)methanone;tert-butyl N-[(3S)-1-[6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;4-ethylpyridine-2-carboxylic acid;methane with MolForge

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Related Compounds

7-Amino-10-[2-[4-[5-[6-[7-amino-11-carbamoyl-12-chloro-10-[2-[4-(5-fluoro-2-methyl-4-pyridinyl)piperazin-1-yl]ethyl]-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-4-yl]-3-pyridinyl]pyrimidin-2-yl]piperazin-1-yl]ethyl]-12-chloro-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid
CID 155579860
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
2-(4,5-Diphenylimidazol-3-id-2-yl)pyridine;2-(4-methylimidazol-1-id-2-yl)pyridine;3-methyl-5-pyrazol-1-ylpyrazol-1-ide;pyridine-2-carboxylic acid;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide;2-pyridin-2-ylpropan-2-ol;ZINC
CID 157093036
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
3-(5-cyano-2-pyridinyl)-1-methylpyrazole-5-carboxylic acid;6-[1-methyl-5-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbonyl]pyrazol-3-yl]pyridine-3-carbonitrile;(2R)-1,1,1-trifluoro-2-[(5S)-5-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-3-yl]propan-2-ol
CID 158219571
6-amino-N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]hexanamide;N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]-4-(morpholin-4-ylmethyl)pyridine-2-carboxamide;tert-butyl N-[4-[[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]amino]-4-oxobutyl]carbamate;tert-butyl N-[6-[[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]amino]-6-oxohexyl]carbamate;2,2,2-trifluoroacetaldehyde
CID 158515356
2-methyl-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-amine;N-[2-methyl-5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carboxamide;pyridine-2-carboxylic acid
CID 158877196
pyridine-2-carboxylic acid;5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-amine;N-[5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carboxamide
CID 159079913
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
5,6-difluoro-2-methylindazole-3-carboxylic acid;(5,6-difluoro-2-methylindazol-3-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 159645203
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

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]-(4-ethyl-2-pyridinyl)methanone;tert-butyl N-[(3S)-1-[6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;4-ethylpyridine-2-carboxylic acid;methane?
The IUPAC name of [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-ethyl-2-pyridinyl)methanone;tert-butyl N-[(3S)-1-[6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;4-ethylpyridine-2-carboxylic acid;methane (CID 158629389) is [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-ethyl-2-pyridinyl)methanone;tert-butyl N-[(3S)-1-[6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;4-ethylpyridine-2-carboxylic acid;methane.
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]-(4-ethyl-2-pyridinyl)methanone;tert-butyl N-[(3S)-1-[6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;4-ethylpyridine-2-carboxylic acid;methane?
The canonical SMILES for [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-ethyl-2-pyridinyl)methanone;tert-butyl N-[(3S)-1-[6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;4-ethylpyridine-2-carboxylic acid;methane is C.CCc1ccnc(C(=O)N2CCCC[C@H]2c2cc3nc(N4CC[C@H](N)C4)c(C)cn3n2)c1.CCc1ccnc(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]-(4-ethyl-2-pyridinyl)methanone;tert-butyl N-[(3S)-1-[6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;4-ethylpyridine-2-carboxylic acid;methane?
The InChIKey is HYZQMQSEFLMKCR-VYWOXUTPSA-N. The full InChI is InChI=1S/C24H31N7O.C21H32N6O2.C8H9NO2.CH4/c1-3-17-7-9-26-20(12-17)24(32)30-10-5-4-6-21(30)19-13-22-27-23(16(2)14-31(22)28-19)29-11-8-18(25)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;1-2-6-3-4-9-7(5-6)8(10)11;/h7,9,12-14,18,21H,3-6,8,10-11,15,25H2,1-2H3;11-12,15-16,22H,5-10,13H2,1-4H3,(H,23,28);3-5H,2H2,1H3,(H,10,11);1H4/t18-,21-;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]-(4-ethyl-2-pyridinyl)methanone;tert-butyl N-[(3S)-1-[6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;4-ethylpyridine-2-carboxylic acid;methane?
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-ethyl-2-pyridinyl)methanone;tert-butyl N-[(3S)-1-[6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;4-ethylpyridine-2-carboxylic acid;methane has a molecular weight of 1001.29 g/mol, XLogP of 7.83, 9 rotatable bonds, 4 hydrogen bond donors, and 16 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]-(4-ethyl-2-pyridinyl)methanone;tert-butyl N-[(3S)-1-[6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;4-ethylpyridine-2-carboxylic acid;methane is sourced from PubChem (CID 158629389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).