[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-dimethyl-1H-indol-5-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-ethoxyphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[4-(2-hydroxyethylamino)-1,2,5-oxadiazol-3-yl]methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone

C146H190N44O11 — CID 162287505

IUPAC[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-dimethyl-1H-indol-5-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-ethoxyphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[4-(2-hydroxyethylamino)-1,2,5-oxadiazol-3-yl]methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
SMILESCCOc1cccc(C(=O)N2CCCC[C@H]2c2cc3nc(N4CC[C@H](N)C4)c(C)cn3n2)c1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(C(C)C)nn3C)cc2nc1N1CC[C@H](N)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3ccc4[nH]c(C)c(C)c4c3)cc2nc1N1CC[C@H](N)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3ccc4c(c3)OCCO4)cc2nc1N1CC[C@H](N)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3n[nH]c4c3CCCC4)cc2nc1N1CC[C@H](N)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3nonc3NCCO)cc2nc1N1CC[C@H](N)C1
InChIInChI=1S/C27H33N7O.C25H30N6O3.C25H32N6O2.C24H32N8O.C24H34N8O.C21H29N9O3/c1-16-14-34-25(30-26(16)32-11-9-20(28)15-32)13-23(31-34)24-6-4-5-10-33(24)27(35)19-7-8-22-21(12-19)17(2)18(3)29-22;1-16-14-31-23(27-24(16)29-9-7-18(26)15-29)13-19(28-31)20-4-2-3-8-30(20)25(32)17-5-6-21-22(12-17)34-11-10-33-21;1-3-33-20-8-6-7-18(13-20)25(32)30-11-5-4-9-22(30)21-14-23-27-24(17(2)15-31(23)28-21)29-12-10-19(26)16-29;1-15-13-32-21(26-23(15)30-11-9-16(25)14-30)12-19(29-32)20-8-4-5-10-31(20)24(33)22-17-6-2-3-7-18(17)27-28-22;1-15(2)18-11-21(29(4)27-18)24(33)31-9-6-5-7-20(31)19-12-22-26-23(16(3)13-32(22)28-19)30-10-8-17(25)14-30;1-13-11-30-17(24-20(13)28-8-5-14(22)12-28)10-15(25-30)16-4-2-3-7-29(16)21(32)18-19(23-6-9-31)27-33-26-18/h7-8,12-14,20,24,29H,4-6,9-11,15,28H2,1-3H3;5-6,12-14,18,20H,2-4,7-11,15,26H2,1H3;6-8,13-15,19,22H,3-5,9-12,16,26H2,1-2H3;12-13,16,20H,2-11,14,25H2,1H3,(H,27,28);11-13,15,17,20H,5-10,14,25H2,1-4H3;10-11,14,16,31H,2-9,12,22H2,1H3,(H,23,27)/t20-,24-;18-,20-;19-,22-;16-,20-;17-,20-;14-,16-/m000000/s1
InChIKeyXIRDBOIHCZYJTK-XDYKJPJASA-N
MW2737.42 g/mol
LogP16.17
Rot. Bonds24

About [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-dimethyl-1H-indol-5-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-ethoxyphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[4-(2-hydroxyethylamino)-1,2,5-oxadiazol-3-yl]methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone

[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-dimethyl-1H-indol-5-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-ethoxyphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[4-(2-hydroxyethylamino)-1,2,5-oxadiazol-3-yl]methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone (PubChem CID 162287505) has the molecular formula C146H190N44O11 and a molecular weight of 2737.42 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]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-dimethyl-1H-indol-5-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-ethoxyphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[4-(2-hydroxyethylamino)-1,2,5-oxadiazol-3-yl]methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-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]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-dimethyl-1H-indol-5-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-ethoxyphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[4-(2-hydroxyethylamino)-1,2,5-oxadiazol-3-yl]methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
PubChem CID162287505
Molecular FormulaC146H190N44O11
Molecular Weight2737.42 g/mol
Exact Mass2735.57
IUPAC Name[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-dimethyl-1H-indol-5-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-ethoxyphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[4-(2-hydroxyethylamino)-1,2,5-oxadiazol-3-yl]methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
SMILESCCOc1cccc(C(=O)N2CCCC[C@H]2c2cc3nc(N4CC[C@H](N)C4)c(C)cn3n2)c1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(C(C)C)nn3C)cc2nc1N1CC[C@H](N)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3ccc4[nH]c(C)c(C)c4c3)cc2nc1N1CC[C@H](N)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3ccc4c(c3)OCCO4)cc2nc1N1CC[C@H](N)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3n[nH]c4c3CCCC4)cc2nc1N1CC[C@H](N)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3nonc3NCCO)cc2nc1N1CC[C@H](N)C1
InChIInChI=1S/C27H33N7O.C25H30N6O3.C25H32N6O2.C24H32N8O.C24H34N8O.C21H29N9O3/c1-16-14-34-25(30-26(16)32-11-9-20(28)15-32)13-23(31-34)24-6-4-5-10-33(24)27(35)19-7-8-22-21(12-19)17(2)18(3)29-22;1-16-14-31-23(27-24(16)29-9-7-18(26)15-29)13-19(28-31)20-4-2-3-8-30(20)25(32)17-5-6-21-22(12-17)34-11-10-33-21;1-3-33-20-8-6-7-18(13-20)25(32)30-11-5-4-9-22(30)21-14-23-27-24(17(2)15-31(23)28-21)29-12-10-19(26)16-29;1-15-13-32-21(26-23(15)30-11-9-16(25)14-30)12-19(29-32)20-8-4-5-10-31(20)24(33)22-17-6-2-3-7-18(17)27-28-22;1-15(2)18-11-21(29(4)27-18)24(33)31-9-6-5-7-20(31)19-12-22-26-23(16(3)13-32(22)28-19)30-10-8-17(25)14-30;1-13-11-30-17(24-20(13)28-8-5-14(22)12-28)10-15(25-30)16-4-2-3-7-29(16)21(32)18-19(23-6-9-31)27-33-26-18/h7-8,12-14,20,24,29H,4-6,9-11,15,28H2,1-3H3;5-6,12-14,18,20H,2-4,7-11,15,26H2,1H3;6-8,13-15,19,22H,3-5,9-12,16,26H2,1-2H3;12-13,16,20H,2-11,14,25H2,1H3,(H,27,28);11-13,15,17,20H,5-10,14,25H2,1-4H3;10-11,14,16,31H,2-9,12,22H2,1H3,(H,23,27)/t20-,24-;18-,20-;19-,22-;16-,20-;17-,20-;14-,16-/m000000/s1
InChIKeyXIRDBOIHCZYJTK-XDYKJPJASA-N
XLogP16.17
TPSA639.72 Ų
H-Bond Donors10
H-Bond Acceptors47
Rotatable Bonds24
Heavy Atoms201
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002737.42
LogP ≤ 516.17
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1047

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-dimethyl-1H-indol-5-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-ethoxyphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[4-(2-hydroxyethylamino)-1,2,5-oxadiazol-3-yl]methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone with MolForge

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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]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-dimethyl-1H-indol-5-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-ethoxyphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[4-(2-hydroxyethylamino)-1,2,5-oxadiazol-3-yl]methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-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]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-dimethyl-1H-indol-5-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-ethoxyphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[4-(2-hydroxyethylamino)-1,2,5-oxadiazol-3-yl]methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone (CID 162287505) is [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-dimethyl-1H-indol-5-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-ethoxyphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[4-(2-hydroxyethylamino)-1,2,5-oxadiazol-3-yl]methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-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]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-dimethyl-1H-indol-5-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-ethoxyphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[4-(2-hydroxyethylamino)-1,2,5-oxadiazol-3-yl]methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-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]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-dimethyl-1H-indol-5-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-ethoxyphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[4-(2-hydroxyethylamino)-1,2,5-oxadiazol-3-yl]methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone is CCOc1cccc(C(=O)N2CCCC[C@H]2c2cc3nc(N4CC[C@H](N)C4)c(C)cn3n2)c1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(C(C)C)nn3C)cc2nc1N1CC[C@H](N)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3ccc4[nH]c(C)c(C)c4c3)cc2nc1N1CC[C@H](N)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3ccc4c(c3)OCCO4)cc2nc1N1CC[C@H](N)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3n[nH]c4c3CCCC4)cc2nc1N1CC[C@H](N)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3nonc3NCCO)cc2nc1N1CC[C@H](N)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]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-dimethyl-1H-indol-5-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-ethoxyphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[4-(2-hydroxyethylamino)-1,2,5-oxadiazol-3-yl]methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone?
The InChIKey is XIRDBOIHCZYJTK-XDYKJPJASA-N. The full InChI is InChI=1S/C27H33N7O.C25H30N6O3.C25H32N6O2.C24H32N8O.C24H34N8O.C21H29N9O3/c1-16-14-34-25(30-26(16)32-11-9-20(28)15-32)13-23(31-34)24-6-4-5-10-33(24)27(35)19-7-8-22-21(12-19)17(2)18(3)29-22;1-16-14-31-23(27-24(16)29-9-7-18(26)15-29)13-19(28-31)20-4-2-3-8-30(20)25(32)17-5-6-21-22(12-17)34-11-10-33-21;1-3-33-20-8-6-7-18(13-20)25(32)30-11-5-4-9-22(30)21-14-23-27-24(17(2)15-31(23)28-21)29-12-10-19(26)16-29;1-15-13-32-21(26-23(15)30-11-9-16(25)14-30)12-19(29-32)20-8-4-5-10-31(20)24(33)22-17-6-2-3-7-18(17)27-28-22;1-15(2)18-11-21(29(4)27-18)24(33)31-9-6-5-7-20(31)19-12-22-26-23(16(3)13-32(22)28-19)30-10-8-17(25)14-30;1-13-11-30-17(24-20(13)28-8-5-14(22)12-28)10-15(25-30)16-4-2-3-7-29(16)21(32)18-19(23-6-9-31)27-33-26-18/h7-8,12-14,20,24,29H,4-6,9-11,15,28H2,1-3H3;5-6,12-14,18,20H,2-4,7-11,15,26H2,1H3;6-8,13-15,19,22H,3-5,9-12,16,26H2,1-2H3;12-13,16,20H,2-11,14,25H2,1H3,(H,27,28);11-13,15,17,20H,5-10,14,25H2,1-4H3;10-11,14,16,31H,2-9,12,22H2,1H3,(H,23,27)/t20-,24-;18-,20-;19-,22-;16-,20-;17-,20-;14-,16-/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]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-dimethyl-1H-indol-5-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-ethoxyphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[4-(2-hydroxyethylamino)-1,2,5-oxadiazol-3-yl]methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone?
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-dimethyl-1H-indol-5-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-ethoxyphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[4-(2-hydroxyethylamino)-1,2,5-oxadiazol-3-yl]methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone has a molecular weight of 2737.42 g/mol, XLogP of 16.17, 24 rotatable bonds, 10 hydrogen bond donors, and 47 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]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2,3-dimethyl-1H-indol-5-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-ethoxyphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[4-(2-hydroxyethylamino)-1,2,5-oxadiazol-3-yl]methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone is sourced from PubChem (CID 162287505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).