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

C58H77ClN14O6 — CID 158067155

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)-1-methylpyrrolidin-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.CN1CC[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C26H33N7O2.C22H24ClN5O2.C10H20N2O2/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;1-10(2,3)14-9(13)11-8-5-6-12(4)7-8/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);8H,5-7H2,1-4H3,(H,11,13)/t19-,23-;19-;8-/m000/s1
InChIKeyFLJGLXKKIWGUJK-URLYLTMTSA-N
MW1101.80 g/mol
LogP8.75
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)-1-methylpyrrolidin-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)-1-methylpyrrolidin-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 158067155) has the molecular formula C58H77ClN14O6 and a molecular weight of 1101.80 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)-1-methylpyrrolidin-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)-1-methylpyrrolidin-3-yl]carbamate;N-[2-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]acetamide
PubChem CID158067155
Molecular FormulaC58H77ClN14O6
Molecular Weight1101.80 g/mol
Exact Mass1100.58
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)-1-methylpyrrolidin-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.CN1CC[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C26H33N7O2.C22H24ClN5O2.C10H20N2O2/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;1-10(2,3)14-9(13)11-8-5-6-12(4)7-8/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);8H,5-7H2,1-4H3,(H,11,13)/t19-,23-;19-;8-/m000/s1
InChIKeyFLJGLXKKIWGUJK-URLYLTMTSA-N
XLogP8.75
TPSA230.03 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001101.80
LogP ≤ 58.75
H-Bond Donors ≤ 54
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)-1-methylpyrrolidin-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

N-[2-[(2S)-2-[5-[(3S)-3-aminopiperidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]acetamide;tert-butyl N-[(3S)-piperidin-3-yl]carbamate;N-[2-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]acetamide;methanol;2,2,2-trifluoroacetaldehyde
CID 158961103
N-[2-[(2S)-2-[5-(3-aminoazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]acetamide;tert-butyl N-[1-[2-[(2S)-1-(2-acetamido-5-methylbenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl]carbamate;deuterioethane;hydroperoxy-oxido-oxophosphanium;molecular hydrogen
CID 158574986
5-[(3S)-3-aminopyrrolidin-1-yl]-2-[(2S)-1-[5-chloro-2-(dimethylsulfamoylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidine;tert-butyl N-[(3S)-1-[2-[(2S)-1-[5-chloro-2-(dimethylsulfamoylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;hydrochloride
CID 159078126
N-[4-methyl-2-[(2S)-2-[6-methyl-5-[3-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]azetidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]acetamide
CID 118333067
tert-butyl N-[(3S)-1-[2-[(2S)-1-(2-amino-5-chlorobenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate
CID 58029825
propan-2-yl N-[2-[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]carbamate
CID 76668199
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 58029877
[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-chloro-4-methylphenyl)methanone
CID 76668315
N-[3-[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]thiophen-2-yl]acetamide
CID 76668405
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-fluoro-4-methylphenyl)methanone
CID 58030137
N-[4-chloro-2-[2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]acetamide
CID 76668186
tert-butyl N-[(3S)-1-[2-[(2S)-1-alumanylcarbonylpiperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate
CID 154470469

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)-1-methylpyrrolidin-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)-1-methylpyrrolidin-3-yl]carbamate;N-[2-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]acetamide (CID 158067155) 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)-1-methylpyrrolidin-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)-1-methylpyrrolidin-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)-1-methylpyrrolidin-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.CN1CC[C@H](NC(=O)OC(C)(C)C)C1.
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)-1-methylpyrrolidin-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 FLJGLXKKIWGUJK-URLYLTMTSA-N. The full InChI is InChI=1S/C26H33N7O2.C22H24ClN5O2.C10H20N2O2/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;1-10(2,3)14-9(13)11-8-5-6-12(4)7-8/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);8H,5-7H2,1-4H3,(H,11,13)/t19-,23-;19-;8-/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)-1-methylpyrrolidin-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)-1-methylpyrrolidin-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 1101.80 g/mol, XLogP of 8.75, 8 rotatable bonds, 4 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)-1-methylpyrrolidin-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 158067155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).