N-[2-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]acetamide;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;N-[2-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]acetamide

C57H75ClN14O6 — CID 158120532

IUPACN-[2-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]acetamide;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;N-[2-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]acetamide
SMILESCC(=O)Nc1ccc(C)cc1C(=O)N1CCCC[C@H]1c1cc2nc(Cl)c(C)cn2n1.CC(=O)Nc1ccc(C)cc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CC[C@H](N)C3)c(C)cn2n1.CC(C)(C)OC(=O)N[C@H]1CCNC1
InChIInChI=1S/C26H33N7O2.C22H24ClN5O2.C9H18N2O2/c1-16-7-8-21(28-18(3)34)20(12-16)26(35)32-10-5-4-6-23(32)22-13-24-29-25(17(2)14-33(24)30-22)31-11-9-19(27)15-31;1-13-7-8-17(24-15(3)29)16(10-13)22(30)27-9-5-4-6-19(27)18-11-20-25-21(23)14(2)12-28(20)26-18;1-9(2,3)13-8(12)11-7-4-5-10-6-7/h7-8,12-14,19,23H,4-6,9-11,15,27H2,1-3H3,(H,28,34);7-8,10-12,19H,4-6,9H2,1-3H3,(H,24,29);7,10H,4-6H2,1-3H3,(H,11,12)/t19-,23-;19-;7-/m000/s1
InChIKeyFRNZMXIHWLIINI-DPLMAJRBSA-N
MW1087.77 g/mol
LogP8.41
Rot. Bonds8

About N-[2-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]acetamide;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;N-[2-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]acetamide

N-[2-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]acetamide;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;N-[2-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]acetamide (PubChem CID 158120532) has the molecular formula C57H75ClN14O6 and a molecular weight of 1087.77 g/mol. Its IUPAC name is N-[2-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]acetamide;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;N-[2-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]acetamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]acetamide;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;N-[2-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]acetamide
PubChem CID158120532
Molecular FormulaC57H75ClN14O6
Molecular Weight1087.77 g/mol
Exact Mass1086.57
IUPAC NameN-[2-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]acetamide;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;N-[2-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]acetamide
SMILESCC(=O)Nc1ccc(C)cc1C(=O)N1CCCC[C@H]1c1cc2nc(Cl)c(C)cn2n1.CC(=O)Nc1ccc(C)cc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CC[C@H](N)C3)c(C)cn2n1.CC(C)(C)OC(=O)N[C@H]1CCNC1
InChIInChI=1S/C26H33N7O2.C22H24ClN5O2.C9H18N2O2/c1-16-7-8-21(28-18(3)34)20(12-16)26(35)32-10-5-4-6-23(32)22-13-24-29-25(17(2)14-33(24)30-22)31-11-9-19(27)15-31;1-13-7-8-17(24-15(3)29)16(10-13)22(30)27-9-5-4-6-19(27)18-11-20-25-21(23)14(2)12-28(20)26-18;1-9(2,3)13-8(12)11-7-4-5-10-6-7/h7-8,12-14,19,23H,4-6,9-11,15,27H2,1-3H3,(H,28,34);7-8,10-12,19H,4-6,9H2,1-3H3,(H,24,29);7,10H,4-6H2,1-3H3,(H,11,12)/t19-,23-;19-;7-/m000/s1
InChIKeyFRNZMXIHWLIINI-DPLMAJRBSA-N
XLogP8.41
TPSA238.82 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001087.77
LogP ≤ 58.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Analyze N-[2-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]acetamide;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;N-[2-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]acetamide with MolForge

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Related Compounds

NNMT inhibitor 14 [PMID: 35904556]
CID 164946746
(2S,4R)-1-(2-(3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-1H-indol-1-yl)acetyl)-4-fluoro-N-(4-phenylbutyl) pyrrolidine-2-carboxamide
CID 126643012
(2S,4R)-1-(2-(3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-1H-indol-1-yl)acetyl)-4-fluoro-N-(3-phenylpropyl) pyrrolidine-2-carboxamide
CID 126643144
(2S,4R)-1-(2-(3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-1H-indol-1-yl)acetyl)-4-fluoro-N-phenethylpyrrolidine-2-carboxamide
CID 126643432
(2S,4R)-1-(2-(3-acetyl-5-(pyrazolo[1,5-a]pyrimidin-6-yl)-1H-indol-1-yl)acetyl)-N-(6-chloropyridin-2-yl)-4-fluoropyrrolidine-2-carboxamide
CID 126654053
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
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
N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-1-(4-methylphenyl)-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrazolo[5,4-b]pyridine-4-carboxamide
CID 77465681
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
5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-1-(2-((1R,4S)-3-((6-methylpyridin-2-yl)carbamoyl)-2-azabicyclo[2.2.1] heptan-2-yl)-2-oxoethyl)-1H-indole-3-carboxamide
CID 126654094
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
tert-butyl (2S)-4-[[3-[5-[[[6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]pyridine-3-carbonyl]amino]methyl]-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate
CID 70989538

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]acetamide;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;N-[2-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]acetamide?
The IUPAC name of N-[2-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]acetamide;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;N-[2-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]acetamide (CID 158120532) is N-[2-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]acetamide;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;N-[2-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]acetamide.
What is the SMILES notation for N-[2-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]acetamide;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;N-[2-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]acetamide?
The canonical SMILES for N-[2-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]acetamide;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;N-[2-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]acetamide is CC(=O)Nc1ccc(C)cc1C(=O)N1CCCC[C@H]1c1cc2nc(Cl)c(C)cn2n1.CC(=O)Nc1ccc(C)cc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CC[C@H](N)C3)c(C)cn2n1.CC(C)(C)OC(=O)N[C@H]1CCNC1.
What is the InChIKey of N-[2-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]acetamide;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;N-[2-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]acetamide?
The InChIKey is FRNZMXIHWLIINI-DPLMAJRBSA-N. The full InChI is InChI=1S/C26H33N7O2.C22H24ClN5O2.C9H18N2O2/c1-16-7-8-21(28-18(3)34)20(12-16)26(35)32-10-5-4-6-23(32)22-13-24-29-25(17(2)14-33(24)30-22)31-11-9-19(27)15-31;1-13-7-8-17(24-15(3)29)16(10-13)22(30)27-9-5-4-6-19(27)18-11-20-25-21(23)14(2)12-28(20)26-18;1-9(2,3)13-8(12)11-7-4-5-10-6-7/h7-8,12-14,19,23H,4-6,9-11,15,27H2,1-3H3,(H,28,34);7-8,10-12,19H,4-6,9H2,1-3H3,(H,24,29);7,10H,4-6H2,1-3H3,(H,11,12)/t19-,23-;19-;7-/m000/s1.
What are the key properties of N-[2-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]acetamide;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;N-[2-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]acetamide?
N-[2-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]acetamide;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;N-[2-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]acetamide has a molecular weight of 1087.77 g/mol, XLogP of 8.41, 8 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]acetamide;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;N-[2-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]acetamide is sourced from PubChem (CID 158120532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).