[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-but-3-yn-2-ylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-difluoro-5-methylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-difluorophenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,5-dimethylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-hydroxyphenyl)methanone;isoquinolin-1-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone

C149H176F4N36O7 — CID 159700042

IUPAC[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-but-3-yn-2-ylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-difluoro-5-methylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-difluorophenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,5-dimethylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-hydroxyphenyl)methanone;isoquinolin-1-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone
SMILESC#CC(C)c1cccc(C(=O)N2CCCC[C@H]2c2cc3nc(N4CC[C@H](N)C4)c(C)cn3n2)c1.Cc1cc(F)c(F)c(C(=O)N2CCCC[C@H]2c2cc3nc(N4CC[C@H](N)C4)c(C)cn3n2)c1.Cc1ccc(C)c(C(=O)N2CCCC[C@H]2c2cc3nc(N4CC[C@H](N)C4)c(C)cn3n2)c1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cccc(F)c3F)cc2nc1N1CC[C@H](N)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3ccccc3O)cc2nc1N1CC[C@H](N)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3nccc4ccccc34)cc2nc1N1CC[C@H](C)C1
InChIInChI=1S/C27H30N6O.C27H32N6O.C25H32N6O.C24H28F2N6O.C23H26F2N6O.C23H28N6O2/c1-18-11-14-31(16-18)26-19(2)17-33-24(29-26)15-22(30-33)23-9-5-6-13-32(23)27(34)25-21-8-4-3-7-20(21)10-12-28-25;1-4-18(2)20-8-7-9-21(14-20)27(34)32-12-6-5-10-24(32)23-15-25-29-26(19(3)16-33(25)30-23)31-13-11-22(28)17-31;1-16-7-8-17(2)20(12-16)25(32)30-10-5-4-6-22(30)21-13-23-27-24(18(3)14-31(23)28-21)29-11-9-19(26)15-29;1-14-9-17(22(26)18(25)10-14)24(33)31-7-4-3-5-20(31)19-11-21-28-23(15(2)12-32(21)29-19)30-8-6-16(27)13-30;1-14-12-31-20(27-22(14)29-10-8-15(26)13-29)11-18(28-31)19-7-2-3-9-30(19)23(32)16-5-4-6-17(24)21(16)25;1-15-13-29-21(25-22(15)27-11-9-16(24)14-27)12-18(26-29)19-7-4-5-10-28(19)23(31)17-6-2-3-8-20(17)30/h3-4,7-8,10,12,15,17-18,23H,5-6,9,11,13-14,16H2,1-2H3;1,7-9,14-16,18,22,24H,5-6,10-13,17,28H2,2-3H3;7-8,12-14,19,22H,4-6,9-11,15,26H2,1-3H3;9-12,16,20H,3-8,13,27H2,1-2H3;4-6,11-12,15,19H,2-3,7-10,13,26H2,1H3;2-3,6,8,12-13,16,19,30H,4-5,7,9-11,14,24H2,1H3/t18-,23-;18?,22-,24-;19-,22-;16-,20-;15-,19-;16-,19-/m000000/s1
InChIKeyMXMSXHUPHKYIDL-UBWFNBHZSA-N
MW2659.28 g/mol
LogP21.44
Rot. Bonds19

About [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-but-3-yn-2-ylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-difluoro-5-methylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-difluorophenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,5-dimethylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-hydroxyphenyl)methanone;isoquinolin-1-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone

[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-but-3-yn-2-ylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-difluoro-5-methylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-difluorophenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,5-dimethylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-hydroxyphenyl)methanone;isoquinolin-1-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone (PubChem CID 159700042) has the molecular formula C149H176F4N36O7 and a molecular weight of 2659.28 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-but-3-yn-2-ylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-difluoro-5-methylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-difluorophenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,5-dimethylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-hydroxyphenyl)methanone;isoquinolin-1-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-but-3-yn-2-ylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-difluoro-5-methylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-difluorophenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,5-dimethylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-hydroxyphenyl)methanone;isoquinolin-1-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone
PubChem CID159700042
Molecular FormulaC149H176F4N36O7
Molecular Weight2659.28 g/mol
Exact Mass2657.45
IUPAC Name[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-but-3-yn-2-ylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-difluoro-5-methylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-difluorophenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,5-dimethylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-hydroxyphenyl)methanone;isoquinolin-1-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone
SMILESC#CC(C)c1cccc(C(=O)N2CCCC[C@H]2c2cc3nc(N4CC[C@H](N)C4)c(C)cn3n2)c1.Cc1cc(F)c(F)c(C(=O)N2CCCC[C@H]2c2cc3nc(N4CC[C@H](N)C4)c(C)cn3n2)c1.Cc1ccc(C)c(C(=O)N2CCCC[C@H]2c2cc3nc(N4CC[C@H](N)C4)c(C)cn3n2)c1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cccc(F)c3F)cc2nc1N1CC[C@H](N)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3ccccc3O)cc2nc1N1CC[C@H](N)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3nccc4ccccc34)cc2nc1N1CC[C@H](C)C1
InChIInChI=1S/C27H30N6O.C27H32N6O.C25H32N6O.C24H28F2N6O.C23H26F2N6O.C23H28N6O2/c1-18-11-14-31(16-18)26-19(2)17-33-24(29-26)15-22(30-33)23-9-5-6-13-32(23)27(34)25-21-8-4-3-7-20(21)10-12-28-25;1-4-18(2)20-8-7-9-21(14-20)27(34)32-12-6-5-10-24(32)23-15-25-29-26(19(3)16-33(25)30-23)31-13-11-22(28)17-31;1-16-7-8-17(2)20(12-16)25(32)30-10-5-4-6-22(30)21-13-23-27-24(18(3)14-31(23)28-21)29-11-9-19(26)15-29;1-14-9-17(22(26)18(25)10-14)24(33)31-7-4-3-5-20(31)19-11-21-28-23(15(2)12-32(21)29-19)30-8-6-16(27)13-30;1-14-12-31-20(27-22(14)29-10-8-15(26)13-29)11-18(28-31)19-7-2-3-9-30(19)23(32)16-5-4-6-17(24)21(16)25;1-15-13-29-21(25-22(15)27-11-9-16(24)14-27)12-18(26-29)19-7-4-5-10-28(19)23(31)17-6-2-3-8-20(17)30/h3-4,7-8,10,12,15,17-18,23H,5-6,9,11,13-14,16H2,1-2H3;1,7-9,14-16,18,22,24H,5-6,10-13,17,28H2,2-3H3;7-8,12-14,19,22H,4-6,9-11,15,26H2,1-3H3;9-12,16,20H,3-8,13,27H2,1-2H3;4-6,11-12,15,19H,2-3,7-10,13,26H2,1H3;2-3,6,8,12-13,16,19,30H,4-5,7,9-11,14,24H2,1H3/t18-,23-;18?,22-,24-;19-,22-;16-,20-;15-,19-;16-,19-/m000000/s1
InChIKeyMXMSXHUPHKYIDL-UBWFNBHZSA-N
XLogP21.44
TPSA485.66 Ų
H-Bond Donors6
H-Bond Acceptors37
Rotatable Bonds19
Heavy Atoms196
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002659.28
LogP ≤ 521.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

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

Analyze [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-but-3-yn-2-ylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-difluoro-5-methylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-difluorophenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,5-dimethylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-hydroxyphenyl)methanone;isoquinolin-1-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone with MolForge

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Related Compounds

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-but-3-yn-2-ylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-difluoro-5-methylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-difluorophenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,5-dimethylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-hydroxyphenyl)methanone;isoquinolin-1-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone?
The IUPAC name of [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-but-3-yn-2-ylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-difluoro-5-methylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-difluorophenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,5-dimethylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-hydroxyphenyl)methanone;isoquinolin-1-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone (CID 159700042) is [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-but-3-yn-2-ylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-difluoro-5-methylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-difluorophenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,5-dimethylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-hydroxyphenyl)methanone;isoquinolin-1-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone.
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-but-3-yn-2-ylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-difluoro-5-methylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-difluorophenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,5-dimethylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-hydroxyphenyl)methanone;isoquinolin-1-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone?
The canonical SMILES for [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-but-3-yn-2-ylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-difluoro-5-methylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-difluorophenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,5-dimethylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-hydroxyphenyl)methanone;isoquinolin-1-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone is C#CC(C)c1cccc(C(=O)N2CCCC[C@H]2c2cc3nc(N4CC[C@H](N)C4)c(C)cn3n2)c1.Cc1cc(F)c(F)c(C(=O)N2CCCC[C@H]2c2cc3nc(N4CC[C@H](N)C4)c(C)cn3n2)c1.Cc1ccc(C)c(C(=O)N2CCCC[C@H]2c2cc3nc(N4CC[C@H](N)C4)c(C)cn3n2)c1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cccc(F)c3F)cc2nc1N1CC[C@H](N)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3ccccc3O)cc2nc1N1CC[C@H](N)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3nccc4ccccc34)cc2nc1N1CC[C@H](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-but-3-yn-2-ylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-difluoro-5-methylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-difluorophenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,5-dimethylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-hydroxyphenyl)methanone;isoquinolin-1-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone?
The InChIKey is MXMSXHUPHKYIDL-UBWFNBHZSA-N. The full InChI is InChI=1S/C27H30N6O.C27H32N6O.C25H32N6O.C24H28F2N6O.C23H26F2N6O.C23H28N6O2/c1-18-11-14-31(16-18)26-19(2)17-33-24(29-26)15-22(30-33)23-9-5-6-13-32(23)27(34)25-21-8-4-3-7-20(21)10-12-28-25;1-4-18(2)20-8-7-9-21(14-20)27(34)32-12-6-5-10-24(32)23-15-25-29-26(19(3)16-33(25)30-23)31-13-11-22(28)17-31;1-16-7-8-17(2)20(12-16)25(32)30-10-5-4-6-22(30)21-13-23-27-24(18(3)14-31(23)28-21)29-11-9-19(26)15-29;1-14-9-17(22(26)18(25)10-14)24(33)31-7-4-3-5-20(31)19-11-21-28-23(15(2)12-32(21)29-19)30-8-6-16(27)13-30;1-14-12-31-20(27-22(14)29-10-8-15(26)13-29)11-18(28-31)19-7-2-3-9-30(19)23(32)16-5-4-6-17(24)21(16)25;1-15-13-29-21(25-22(15)27-11-9-16(24)14-27)12-18(26-29)19-7-4-5-10-28(19)23(31)17-6-2-3-8-20(17)30/h3-4,7-8,10,12,15,17-18,23H,5-6,9,11,13-14,16H2,1-2H3;1,7-9,14-16,18,22,24H,5-6,10-13,17,28H2,2-3H3;7-8,12-14,19,22H,4-6,9-11,15,26H2,1-3H3;9-12,16,20H,3-8,13,27H2,1-2H3;4-6,11-12,15,19H,2-3,7-10,13,26H2,1H3;2-3,6,8,12-13,16,19,30H,4-5,7,9-11,14,24H2,1H3/t18-,23-;18?,22-,24-;19-,22-;16-,20-;15-,19-;16-,19-/m000000/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-but-3-yn-2-ylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-difluoro-5-methylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-difluorophenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,5-dimethylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-hydroxyphenyl)methanone;isoquinolin-1-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone?
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-but-3-yn-2-ylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-difluoro-5-methylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-difluorophenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,5-dimethylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-hydroxyphenyl)methanone;isoquinolin-1-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone has a molecular weight of 2659.28 g/mol, XLogP of 21.44, 19 rotatable bonds, 6 hydrogen bond donors, and 37 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-but-3-yn-2-ylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-difluoro-5-methylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-difluorophenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,5-dimethylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-hydroxyphenyl)methanone;isoquinolin-1-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 159700042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).