[(2R)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]cyclohexyl]-(2-methylphenyl)methanone;tert-butyl N-[(3S)-1-[6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;2-methylbenzoyl chloride

C54H70ClN11O4 — CID 157110395

IUPAC[(2R)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]cyclohexyl]-(2-methylphenyl)methanone;tert-butyl N-[(3S)-1-[6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;2-methylbenzoyl chloride
SMILESCc1ccccc1C(=O)C1CCCC[C@H]1c1cc2nc(N3CC[C@H](N)C3)c(C)cn2n1.Cc1ccccc1C(=O)Cl.Cc1cn2nc([C@@H]3CCCCN3)cc2nc1N1CC[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C25H31N5O.C21H32N6O2.C8H7ClO/c1-16-7-3-4-8-19(16)24(31)21-10-6-5-9-20(21)22-13-23-27-25(17(2)14-30(23)28-22)29-12-11-18(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;1-6-4-2-3-5-7(6)8(9)10/h3-4,7-8,13-14,18,20-21H,5-6,9-12,15,26H2,1-2H3;11-12,15-16,22H,5-10,13H2,1-4H3,(H,23,28);2-5H,1H3/t18-,20+,21?;15-,16-;/m00./s1
InChIKeyAGTZHZNDWYQBLG-XFEIWCODSA-N
MW972.68 g/mol
LogP9.37
Rot. Bonds8

About [(2R)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]cyclohexyl]-(2-methylphenyl)methanone;tert-butyl N-[(3S)-1-[6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;2-methylbenzoyl chloride

[(2R)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]cyclohexyl]-(2-methylphenyl)methanone;tert-butyl N-[(3S)-1-[6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;2-methylbenzoyl chloride (PubChem CID 157110395) has the molecular formula C54H70ClN11O4 and a molecular weight of 972.68 g/mol. Its IUPAC name is [(2R)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]cyclohexyl]-(2-methylphenyl)methanone;tert-butyl N-[(3S)-1-[6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;2-methylbenzoyl chloride.

Molecular Properties

Compound Name[(2R)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]cyclohexyl]-(2-methylphenyl)methanone;tert-butyl N-[(3S)-1-[6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;2-methylbenzoyl chloride
PubChem CID157110395
Molecular FormulaC54H70ClN11O4
Molecular Weight972.68 g/mol
Exact Mass971.53
IUPAC Name[(2R)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]cyclohexyl]-(2-methylphenyl)methanone;tert-butyl N-[(3S)-1-[6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;2-methylbenzoyl chloride
SMILESCc1ccccc1C(=O)C1CCCC[C@H]1c1cc2nc(N3CC[C@H](N)C3)c(C)cn2n1.Cc1ccccc1C(=O)Cl.Cc1cn2nc([C@@H]3CCCCN3)cc2nc1N1CC[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C25H31N5O.C21H32N6O2.C8H7ClO/c1-16-7-3-4-8-19(16)24(31)21-10-6-5-9-20(21)22-13-23-27-25(17(2)14-30(23)28-22)29-12-11-18(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;1-6-4-2-3-5-7(6)8(9)10/h3-4,7-8,13-14,18,20-21H,5-6,9-12,15,26H2,1-2H3;11-12,15-16,22H,5-10,13H2,1-4H3,(H,23,28);2-5H,1H3/t18-,20+,21?;15-,16-;/m00./s1
InChIKeyAGTZHZNDWYQBLG-XFEIWCODSA-N
XLogP9.37
TPSA177.38 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500972.68
LogP ≤ 59.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

Analyze [(2R)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]cyclohexyl]-(2-methylphenyl)methanone;tert-butyl N-[(3S)-1-[6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;2-methylbenzoyl chloride with MolForge

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Related Compounds

N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 76372376
tert-butyl 4-[5-[4-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 77138462
N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 77465591
N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-(2-piperazin-1-yl-4-pyridinyl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 77465750
tert-butyl 4-[4-[4-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 138403976
tert-butyl 4-[4-[4-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenyl]piperazine-1-carboxylate
CID 77465759
Tert-butyl 4-[3-[4-[(4,6-dimethyl-2-oxopiperidin-3-yl)methylcarbamoyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 138403999
1,1-Dimethylethyl (1S,4S)-5-[(5'-{[({3-[({[1,6-diethyl-4-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrazolo[3,4-b]pyridin-5-yl]methyl}amino)carbonyl]phenyl}-carbonyl)amino]methyl}-2'-fluoro-3-biphenylyl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 57813322
tert-Butyl 4-(4-(2-(2-fluoroisonicotinamido)imidazo[1,2-b]pyridazin-6-yl)-3-(4-fluorophenyl)-1-methyl-1H-pyrazol-5-yl)piperidine-1-carboxylate
CID 90248122
tert-butyl N-[(E)-4-[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
CID 117974831
(R,E)-tert-butyl 4-(3-(4-amino-3-(4-(4-(trifluoromethyl)pyridin-2-ylcarbamoyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidin-1-yl)-4-oxobut-2-enyl(methyl)carbamate
CID 117974833
tert-butyl (2-(4-(4-(2-(2-fluoroisonicotinamido)imidazo[1,2-b]pyridazin-6-yl)-3-(4-fluorophenyl)-1-methyl-1H-pyrazol-5-yl)piperazin-1-yl)-2-oxoethyl)carbamate
CID 118551228

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]cyclohexyl]-(2-methylphenyl)methanone;tert-butyl N-[(3S)-1-[6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;2-methylbenzoyl chloride?
The IUPAC name of [(2R)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]cyclohexyl]-(2-methylphenyl)methanone;tert-butyl N-[(3S)-1-[6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;2-methylbenzoyl chloride (CID 157110395) is [(2R)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]cyclohexyl]-(2-methylphenyl)methanone;tert-butyl N-[(3S)-1-[6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;2-methylbenzoyl chloride.
What is the SMILES notation for [(2R)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]cyclohexyl]-(2-methylphenyl)methanone;tert-butyl N-[(3S)-1-[6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;2-methylbenzoyl chloride?
The canonical SMILES for [(2R)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]cyclohexyl]-(2-methylphenyl)methanone;tert-butyl N-[(3S)-1-[6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;2-methylbenzoyl chloride is Cc1ccccc1C(=O)C1CCCC[C@H]1c1cc2nc(N3CC[C@H](N)C3)c(C)cn2n1.Cc1ccccc1C(=O)Cl.Cc1cn2nc([C@@H]3CCCCN3)cc2nc1N1CC[C@H](NC(=O)OC(C)(C)C)C1.
What is the InChIKey of [(2R)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]cyclohexyl]-(2-methylphenyl)methanone;tert-butyl N-[(3S)-1-[6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;2-methylbenzoyl chloride?
The InChIKey is AGTZHZNDWYQBLG-XFEIWCODSA-N. The full InChI is InChI=1S/C25H31N5O.C21H32N6O2.C8H7ClO/c1-16-7-3-4-8-19(16)24(31)21-10-6-5-9-20(21)22-13-23-27-25(17(2)14-30(23)28-22)29-12-11-18(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;1-6-4-2-3-5-7(6)8(9)10/h3-4,7-8,13-14,18,20-21H,5-6,9-12,15,26H2,1-2H3;11-12,15-16,22H,5-10,13H2,1-4H3,(H,23,28);2-5H,1H3/t18-,20+,21?;15-,16-;/m00./s1.
What are the key properties of [(2R)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]cyclohexyl]-(2-methylphenyl)methanone;tert-butyl N-[(3S)-1-[6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;2-methylbenzoyl chloride?
[(2R)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]cyclohexyl]-(2-methylphenyl)methanone;tert-butyl N-[(3S)-1-[6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;2-methylbenzoyl chloride has a molecular weight of 972.68 g/mol, XLogP of 9.37, 8 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]cyclohexyl]-(2-methylphenyl)methanone;tert-butyl N-[(3S)-1-[6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;2-methylbenzoyl chloride is sourced from PubChem (CID 157110395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).