[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1-methylbenzimidazol-5-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methyl-2-pyridinyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-phenylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1H-pyrrolo[1,2-a]imidazol-2-yl)methanone;cinnolin-4-yl-[(2S)-2-[3-methyl-2-[(3S)-3-methylpyrrolidin-1-yl]pyrrolo[1,2-a]pyrimidin-7-yl]piperidin-1-yl]methanone

C148H176N42O7 — CID 162287371

IUPAC[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1-methylbenzimidazol-5-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methyl-2-pyridinyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-phenylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1H-pyrrolo[1,2-a]imidazol-2-yl)methanone;cinnolin-4-yl-[(2S)-2-[3-methyl-2-[(3S)-3-methylpyrrolidin-1-yl]pyrrolo[1,2-a]pyrimidin-7-yl]piperidin-1-yl]methanone
SMILESCc1cccnc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CC[C@H](N)C3)c(C)cn2n1.Cc1cn2cc([C@@H]3CCCCN3C(=O)c3cnnc4ccccc34)cc2nc1N1CC[C@H](C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3ccc(-c4ccccc4)cc3)cc2nc1N1CC[C@H](N)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3ccc4c(c3)ncn4C)cc2nc1N1CC[C@H](N)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cn4cccc4[nH]3)cc2nc1N1CC[C@H](N)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3ocnc3C)cc2nc1N1CC[C@H](N)C1
InChIInChI=1S/C29H32N6O.C27H30N6O.C25H30N8O.C23H28N8O.C23H29N7O.C21H27N7O2/c1-20-18-35-27(31-28(20)33-16-14-24(30)19-33)17-25(32-35)26-9-5-6-15-34(26)29(36)23-12-10-22(11-13-23)21-7-3-2-4-8-21;1-18-10-12-31(15-18)26-19(2)16-32-17-20(13-25(32)29-26)24-9-5-6-11-33(24)27(34)22-14-28-30-23-8-4-3-7-21(22)23;1-16-13-33-23(28-24(16)31-10-8-18(26)14-31)12-20(29-33)22-5-3-4-9-32(22)25(34)17-6-7-21-19(11-17)27-15-30(21)2;1-15-12-31-21(26-22(15)29-10-7-16(24)13-29)11-17(27-31)19-5-2-3-9-30(19)23(32)18-14-28-8-4-6-20(28)25-18;1-15-6-5-9-25-21(15)23(31)29-10-4-3-7-19(29)18-12-20-26-22(16(2)13-30(20)27-18)28-11-8-17(24)14-28;1-13-10-28-18(24-20(13)26-8-6-15(22)11-26)9-16(25-28)17-5-3-4-7-27(17)21(29)19-14(2)23-12-30-19/h2-4,7-8,10-13,17-18,24,26H,5-6,9,14-16,19,30H2,1H3;3-4,7-8,13-14,16-18,24H,5-6,9-12,15H2,1-2H3;6-7,11-13,15,18,22H,3-5,8-10,14,26H2,1-2H3;4,6,8,11-12,14,16,19,25H,2-3,5,7,9-10,13,24H2,1H3;5-6,9,12-13,17,19H,3-4,7-8,10-11,14,24H2,1-2H3;9-10,12,15,17H,3-8,11,22H2,1-2H3/t24-,26-;18-,24-;18-,22-;16-,19-;17-,19-;15-,17-/m000000/s1
InChIKeyKHXTVDVBFAXGPP-XRUJAYPXSA-N
MW2655.32 g/mol
LogP19.65
Rot. Bonds19

About [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1-methylbenzimidazol-5-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methyl-2-pyridinyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-phenylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1H-pyrrolo[1,2-a]imidazol-2-yl)methanone;cinnolin-4-yl-[(2S)-2-[3-methyl-2-[(3S)-3-methylpyrrolidin-1-yl]pyrrolo[1,2-a]pyrimidin-7-yl]piperidin-1-yl]methanone

[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1-methylbenzimidazol-5-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methyl-2-pyridinyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-phenylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1H-pyrrolo[1,2-a]imidazol-2-yl)methanone;cinnolin-4-yl-[(2S)-2-[3-methyl-2-[(3S)-3-methylpyrrolidin-1-yl]pyrrolo[1,2-a]pyrimidin-7-yl]piperidin-1-yl]methanone (PubChem CID 162287371) has the molecular formula C148H176N42O7 and a molecular weight of 2655.32 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]-(1-methylbenzimidazol-5-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methyl-2-pyridinyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-phenylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1H-pyrrolo[1,2-a]imidazol-2-yl)methanone;cinnolin-4-yl-[(2S)-2-[3-methyl-2-[(3S)-3-methylpyrrolidin-1-yl]pyrrolo[1,2-a]pyrimidin-7-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]-(1-methylbenzimidazol-5-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methyl-2-pyridinyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-phenylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1H-pyrrolo[1,2-a]imidazol-2-yl)methanone;cinnolin-4-yl-[(2S)-2-[3-methyl-2-[(3S)-3-methylpyrrolidin-1-yl]pyrrolo[1,2-a]pyrimidin-7-yl]piperidin-1-yl]methanone
PubChem CID162287371
Molecular FormulaC148H176N42O7
Molecular Weight2655.32 g/mol
Exact Mass2653.47
IUPAC Name[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1-methylbenzimidazol-5-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methyl-2-pyridinyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-phenylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1H-pyrrolo[1,2-a]imidazol-2-yl)methanone;cinnolin-4-yl-[(2S)-2-[3-methyl-2-[(3S)-3-methylpyrrolidin-1-yl]pyrrolo[1,2-a]pyrimidin-7-yl]piperidin-1-yl]methanone
SMILESCc1cccnc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CC[C@H](N)C3)c(C)cn2n1.Cc1cn2cc([C@@H]3CCCCN3C(=O)c3cnnc4ccccc34)cc2nc1N1CC[C@H](C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3ccc(-c4ccccc4)cc3)cc2nc1N1CC[C@H](N)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3ccc4c(c3)ncn4C)cc2nc1N1CC[C@H](N)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cn4cccc4[nH]3)cc2nc1N1CC[C@H](N)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3ocnc3C)cc2nc1N1CC[C@H](N)C1
InChIInChI=1S/C29H32N6O.C27H30N6O.C25H30N8O.C23H28N8O.C23H29N7O.C21H27N7O2/c1-20-18-35-27(31-28(20)33-16-14-24(30)19-33)17-25(32-35)26-9-5-6-15-34(26)29(36)23-12-10-22(11-13-23)21-7-3-2-4-8-21;1-18-10-12-31(15-18)26-19(2)16-32-17-20(13-25(32)29-26)24-9-5-6-11-33(24)27(34)22-14-28-30-23-8-4-3-7-21(22)23;1-16-13-33-23(28-24(16)31-10-8-18(26)14-31)12-20(29-33)22-5-3-4-9-32(22)25(34)17-6-7-21-19(11-17)27-15-30(21)2;1-15-12-31-21(26-22(15)29-10-7-16(24)13-29)11-17(27-31)19-5-2-3-9-30(19)23(32)18-14-28-8-4-6-20(28)25-18;1-15-6-5-9-25-21(15)23(31)29-10-4-3-7-19(29)18-12-20-26-22(16(2)13-30(20)27-18)28-11-8-17(24)14-28;1-13-10-28-18(24-20(13)26-8-6-15(22)11-26)9-16(25-28)17-5-3-4-7-27(17)21(29)19-14(2)23-12-30-19/h2-4,7-8,10-13,17-18,24,26H,5-6,9,14-16,19,30H2,1H3;3-4,7-8,13-14,16-18,24H,5-6,9-12,15H2,1-2H3;6-7,11-13,15,18,22H,3-5,8-10,14,26H2,1-2H3;4,6,8,11-12,14,16,19,25H,2-3,5,7,9-10,13,24H2,1H3;5-6,9,12-13,17,19H,3-4,7-8,10-11,14,24H2,1-2H3;9-10,12,15,17H,3-8,11,22H2,1-2H3/t24-,26-;18-,24-;18-,22-;16-,19-;17-,19-;15-,17-/m000000/s1
InChIKeyKHXTVDVBFAXGPP-XRUJAYPXSA-N
XLogP19.65
TPSA542.37 Ų
H-Bond Donors6
H-Bond Acceptors42
Rotatable Bonds19
Heavy Atoms197
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002655.32
LogP ≤ 519.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1042

Analyze [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1-methylbenzimidazol-5-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methyl-2-pyridinyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-phenylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1H-pyrrolo[1,2-a]imidazol-2-yl)methanone;cinnolin-4-yl-[(2S)-2-[3-methyl-2-[(3S)-3-methylpyrrolidin-1-yl]pyrrolo[1,2-a]pyrimidin-7-yl]piperidin-1-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]-(1-methylbenzimidazol-5-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methyl-2-pyridinyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-phenylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1H-pyrrolo[1,2-a]imidazol-2-yl)methanone;cinnolin-4-yl-[(2S)-2-[3-methyl-2-[(3S)-3-methylpyrrolidin-1-yl]pyrrolo[1,2-a]pyrimidin-7-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]-(1-methylbenzimidazol-5-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methyl-2-pyridinyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-phenylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1H-pyrrolo[1,2-a]imidazol-2-yl)methanone;cinnolin-4-yl-[(2S)-2-[3-methyl-2-[(3S)-3-methylpyrrolidin-1-yl]pyrrolo[1,2-a]pyrimidin-7-yl]piperidin-1-yl]methanone (CID 162287371) is [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1-methylbenzimidazol-5-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methyl-2-pyridinyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-phenylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1H-pyrrolo[1,2-a]imidazol-2-yl)methanone;cinnolin-4-yl-[(2S)-2-[3-methyl-2-[(3S)-3-methylpyrrolidin-1-yl]pyrrolo[1,2-a]pyrimidin-7-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]-(1-methylbenzimidazol-5-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methyl-2-pyridinyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-phenylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1H-pyrrolo[1,2-a]imidazol-2-yl)methanone;cinnolin-4-yl-[(2S)-2-[3-methyl-2-[(3S)-3-methylpyrrolidin-1-yl]pyrrolo[1,2-a]pyrimidin-7-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]-(1-methylbenzimidazol-5-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methyl-2-pyridinyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-phenylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1H-pyrrolo[1,2-a]imidazol-2-yl)methanone;cinnolin-4-yl-[(2S)-2-[3-methyl-2-[(3S)-3-methylpyrrolidin-1-yl]pyrrolo[1,2-a]pyrimidin-7-yl]piperidin-1-yl]methanone is Cc1cccnc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CC[C@H](N)C3)c(C)cn2n1.Cc1cn2cc([C@@H]3CCCCN3C(=O)c3cnnc4ccccc34)cc2nc1N1CC[C@H](C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3ccc(-c4ccccc4)cc3)cc2nc1N1CC[C@H](N)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3ccc4c(c3)ncn4C)cc2nc1N1CC[C@H](N)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cn4cccc4[nH]3)cc2nc1N1CC[C@H](N)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3ocnc3C)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]-(1-methylbenzimidazol-5-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methyl-2-pyridinyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-phenylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1H-pyrrolo[1,2-a]imidazol-2-yl)methanone;cinnolin-4-yl-[(2S)-2-[3-methyl-2-[(3S)-3-methylpyrrolidin-1-yl]pyrrolo[1,2-a]pyrimidin-7-yl]piperidin-1-yl]methanone?
The InChIKey is KHXTVDVBFAXGPP-XRUJAYPXSA-N. The full InChI is InChI=1S/C29H32N6O.C27H30N6O.C25H30N8O.C23H28N8O.C23H29N7O.C21H27N7O2/c1-20-18-35-27(31-28(20)33-16-14-24(30)19-33)17-25(32-35)26-9-5-6-15-34(26)29(36)23-12-10-22(11-13-23)21-7-3-2-4-8-21;1-18-10-12-31(15-18)26-19(2)16-32-17-20(13-25(32)29-26)24-9-5-6-11-33(24)27(34)22-14-28-30-23-8-4-3-7-21(22)23;1-16-13-33-23(28-24(16)31-10-8-18(26)14-31)12-20(29-33)22-5-3-4-9-32(22)25(34)17-6-7-21-19(11-17)27-15-30(21)2;1-15-12-31-21(26-22(15)29-10-7-16(24)13-29)11-17(27-31)19-5-2-3-9-30(19)23(32)18-14-28-8-4-6-20(28)25-18;1-15-6-5-9-25-21(15)23(31)29-10-4-3-7-19(29)18-12-20-26-22(16(2)13-30(20)27-18)28-11-8-17(24)14-28;1-13-10-28-18(24-20(13)26-8-6-15(22)11-26)9-16(25-28)17-5-3-4-7-27(17)21(29)19-14(2)23-12-30-19/h2-4,7-8,10-13,17-18,24,26H,5-6,9,14-16,19,30H2,1H3;3-4,7-8,13-14,16-18,24H,5-6,9-12,15H2,1-2H3;6-7,11-13,15,18,22H,3-5,8-10,14,26H2,1-2H3;4,6,8,11-12,14,16,19,25H,2-3,5,7,9-10,13,24H2,1H3;5-6,9,12-13,17,19H,3-4,7-8,10-11,14,24H2,1-2H3;9-10,12,15,17H,3-8,11,22H2,1-2H3/t24-,26-;18-,24-;18-,22-;16-,19-;17-,19-;15-,17-/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]-(1-methylbenzimidazol-5-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methyl-2-pyridinyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-phenylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1H-pyrrolo[1,2-a]imidazol-2-yl)methanone;cinnolin-4-yl-[(2S)-2-[3-methyl-2-[(3S)-3-methylpyrrolidin-1-yl]pyrrolo[1,2-a]pyrimidin-7-yl]piperidin-1-yl]methanone?
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1-methylbenzimidazol-5-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methyl-2-pyridinyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-phenylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1H-pyrrolo[1,2-a]imidazol-2-yl)methanone;cinnolin-4-yl-[(2S)-2-[3-methyl-2-[(3S)-3-methylpyrrolidin-1-yl]pyrrolo[1,2-a]pyrimidin-7-yl]piperidin-1-yl]methanone has a molecular weight of 2655.32 g/mol, XLogP of 19.65, 19 rotatable bonds, 6 hydrogen bond donors, and 42 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]-(1-methylbenzimidazol-5-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methyl-2-pyridinyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-phenylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1H-pyrrolo[1,2-a]imidazol-2-yl)methanone;cinnolin-4-yl-[(2S)-2-[3-methyl-2-[(3S)-3-methylpyrrolidin-1-yl]pyrrolo[1,2-a]pyrimidin-7-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 162287371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).