[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-chloro-3,4-dimethylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-chloro-6-methyl-2-pyridinyl)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]-(2-methyl-1,3-thiazol-4-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-pyridin-3-ylphenyl)methanone;(3S)-1-[2-[(2S)-1-[1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-amine

C144H178Cl2N40O7S2 — CID 161017477

IUPAC[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-chloro-3,4-dimethylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-chloro-6-methyl-2-pyridinyl)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]-(2-methyl-1,3-thiazol-4-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-pyridin-3-ylphenyl)methanone;(3S)-1-[2-[(2S)-1-[1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-amine
SMILESCc1ccc(Cl)c(C(=O)N2CCCC[C@H]2c2cc3nc(N4CC[C@H](N)C4)c(C)cn3n2)n1.Cc1cccnc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CC[C@H](N)C3)c(C)cn2n1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3ccc(C)c(C)c3Cl)cc2nc1N1CC[C@H](N)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cccc(-c4cccnc4)c3)cc2nc1N1CC[C@H](N)C1.Cc1cn2nc([C@@H]3CCCCN3C(C)c3scc4c3OCCO4)cc2nc1N1CC[C@H](N)C1.Cc1nc(C(=O)N2CCCC[C@H]2c2cc3nc(N4CC[C@H](N)C4)c(C)cn3n2)cs1
InChIInChI=1S/C28H31N7O.C25H31ClN6O.C24H32N6O2S.C23H28ClN7O.C23H29N7O.C21H27N7OS/c1-19-17-35-26(31-27(19)33-13-10-23(29)18-33)15-24(32-35)25-9-2-3-12-34(25)28(36)21-7-4-6-20(14-21)22-8-5-11-30-16-22;1-15-7-8-19(23(26)17(15)3)25(33)31-10-5-4-6-21(31)20-12-22-28-24(16(2)13-32(22)29-20)30-11-9-18(27)14-30;1-15-12-30-21(26-24(15)28-8-6-17(25)13-28)11-18(27-30)19-5-3-4-7-29(19)16(2)23-22-20(14-33-23)31-9-10-32-22;1-14-12-31-20(27-22(14)29-10-8-16(25)13-29)11-18(28-31)19-5-3-4-9-30(19)23(32)21-17(24)7-6-15(2)26-21;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;1-13-10-28-19(24-20(13)26-8-6-15(22)11-26)9-16(25-28)18-5-3-4-7-27(18)21(29)17-12-30-14(2)23-17/h4-8,11,14-17,23,25H,2-3,9-10,12-13,18,29H2,1H3;7-8,12-13,18,21H,4-6,9-11,14,27H2,1-3H3;11-12,14,16-17,19H,3-10,13,25H2,1-2H3;6-7,11-12,16,19H,3-5,8-10,13,25H2,1-2H3;5-6,9,12-13,17,19H,3-4,7-8,10-11,14,24H2,1-2H3;9-10,12,15,18H,3-8,11,22H2,1-2H3/t23-,25-;18-,21-;16?,17-,19-;16-,19-;17-,19-;15-,18-/m000000/s1
InChIKeyTXXLNZKSVUJIGZ-AHAMAAQLSA-N
MW2716.32 g/mol
LogP20.57
Rot. Bonds20

About [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-chloro-3,4-dimethylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-chloro-6-methyl-2-pyridinyl)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]-(2-methyl-1,3-thiazol-4-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-pyridin-3-ylphenyl)methanone;(3S)-1-[2-[(2S)-1-[1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-amine

[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-chloro-3,4-dimethylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-chloro-6-methyl-2-pyridinyl)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]-(2-methyl-1,3-thiazol-4-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-pyridin-3-ylphenyl)methanone;(3S)-1-[2-[(2S)-1-[1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-amine (PubChem CID 161017477) has the molecular formula C144H178Cl2N40O7S2 and a molecular weight of 2716.32 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]-(2-chloro-3,4-dimethylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-chloro-6-methyl-2-pyridinyl)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]-(2-methyl-1,3-thiazol-4-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-pyridin-3-ylphenyl)methanone;(3S)-1-[2-[(2S)-1-[1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-amine.

Molecular Properties

Compound Name[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-chloro-3,4-dimethylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-chloro-6-methyl-2-pyridinyl)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]-(2-methyl-1,3-thiazol-4-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-pyridin-3-ylphenyl)methanone;(3S)-1-[2-[(2S)-1-[1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-amine
PubChem CID161017477
Molecular FormulaC144H178Cl2N40O7S2
Molecular Weight2716.32 g/mol
Exact Mass2713.36
IUPAC Name[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-chloro-3,4-dimethylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-chloro-6-methyl-2-pyridinyl)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]-(2-methyl-1,3-thiazol-4-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-pyridin-3-ylphenyl)methanone;(3S)-1-[2-[(2S)-1-[1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-amine
SMILESCc1ccc(Cl)c(C(=O)N2CCCC[C@H]2c2cc3nc(N4CC[C@H](N)C4)c(C)cn3n2)n1.Cc1cccnc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CC[C@H](N)C3)c(C)cn2n1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3ccc(C)c(C)c3Cl)cc2nc1N1CC[C@H](N)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cccc(-c4cccnc4)c3)cc2nc1N1CC[C@H](N)C1.Cc1cn2nc([C@@H]3CCCCN3C(C)c3scc4c3OCCO4)cc2nc1N1CC[C@H](N)C1.Cc1nc(C(=O)N2CCCC[C@H]2c2cc3nc(N4CC[C@H](N)C4)c(C)cn3n2)cs1
InChIInChI=1S/C28H31N7O.C25H31ClN6O.C24H32N6O2S.C23H28ClN7O.C23H29N7O.C21H27N7OS/c1-19-17-35-26(31-27(19)33-13-10-23(29)18-33)15-24(32-35)25-9-2-3-12-34(25)28(36)21-7-4-6-20(14-21)22-8-5-11-30-16-22;1-15-7-8-19(23(26)17(15)3)25(33)31-10-5-4-6-21(31)20-12-22-28-24(16(2)13-32(22)29-20)30-11-9-18(27)14-30;1-15-12-30-21(26-24(15)28-8-6-17(25)13-28)11-18(27-30)19-5-3-4-7-29(19)16(2)23-22-20(14-33-23)31-9-10-32-22;1-14-12-31-20(27-22(14)29-10-8-16(25)13-29)11-18(28-31)19-5-3-4-9-30(19)23(32)21-17(24)7-6-15(2)26-21;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;1-13-10-28-19(24-20(13)26-8-6-15(22)11-26)9-16(25-28)18-5-3-4-7-27(18)21(29)17-12-30-14(2)23-17/h4-8,11,14-17,23,25H,2-3,9-10,12-13,18,29H2,1H3;7-8,12-13,18,21H,4-6,9-11,14,27H2,1-3H3;11-12,14,16-17,19H,3-10,13,25H2,1-2H3;6-7,11-12,16,19H,3-5,8-10,13,25H2,1-2H3;5-6,9,12-13,17,19H,3-4,7-8,10-11,14,24H2,1-2H3;9-10,12,15,18H,3-8,11,22H2,1-2H3/t23-,25-;18-,21-;16?,17-,19-;16-,19-;17-,19-;15-,18-/m000000/s1
InChIKeyTXXLNZKSVUJIGZ-AHAMAAQLSA-N
XLogP20.57
TPSA531.51 Ų
H-Bond Donors6
H-Bond Acceptors44
Rotatable Bonds20
Heavy Atoms195
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002716.32
LogP ≤ 520.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1044

Analyze [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-chloro-3,4-dimethylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-chloro-6-methyl-2-pyridinyl)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]-(2-methyl-1,3-thiazol-4-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-pyridin-3-ylphenyl)methanone;(3S)-1-[2-[(2S)-1-[1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-amine 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-chloro-3,4-dimethylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-chloro-6-methyl-2-pyridinyl)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]-(2-methyl-1,3-thiazol-4-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-pyridin-3-ylphenyl)methanone;(3S)-1-[2-[(2S)-1-[1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-amine?
The IUPAC name of [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-chloro-3,4-dimethylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-chloro-6-methyl-2-pyridinyl)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]-(2-methyl-1,3-thiazol-4-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-pyridin-3-ylphenyl)methanone;(3S)-1-[2-[(2S)-1-[1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-amine (CID 161017477) is [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-chloro-3,4-dimethylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-chloro-6-methyl-2-pyridinyl)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]-(2-methyl-1,3-thiazol-4-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-pyridin-3-ylphenyl)methanone;(3S)-1-[2-[(2S)-1-[1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-amine.
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-chloro-3,4-dimethylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-chloro-6-methyl-2-pyridinyl)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]-(2-methyl-1,3-thiazol-4-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-pyridin-3-ylphenyl)methanone;(3S)-1-[2-[(2S)-1-[1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-amine?
The canonical SMILES for [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-chloro-3,4-dimethylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-chloro-6-methyl-2-pyridinyl)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]-(2-methyl-1,3-thiazol-4-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-pyridin-3-ylphenyl)methanone;(3S)-1-[2-[(2S)-1-[1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-amine is Cc1ccc(Cl)c(C(=O)N2CCCC[C@H]2c2cc3nc(N4CC[C@H](N)C4)c(C)cn3n2)n1.Cc1cccnc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CC[C@H](N)C3)c(C)cn2n1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3ccc(C)c(C)c3Cl)cc2nc1N1CC[C@H](N)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cccc(-c4cccnc4)c3)cc2nc1N1CC[C@H](N)C1.Cc1cn2nc([C@@H]3CCCCN3C(C)c3scc4c3OCCO4)cc2nc1N1CC[C@H](N)C1.Cc1nc(C(=O)N2CCCC[C@H]2c2cc3nc(N4CC[C@H](N)C4)c(C)cn3n2)cs1.
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-chloro-3,4-dimethylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-chloro-6-methyl-2-pyridinyl)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]-(2-methyl-1,3-thiazol-4-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-pyridin-3-ylphenyl)methanone;(3S)-1-[2-[(2S)-1-[1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-amine?
The InChIKey is TXXLNZKSVUJIGZ-AHAMAAQLSA-N. The full InChI is InChI=1S/C28H31N7O.C25H31ClN6O.C24H32N6O2S.C23H28ClN7O.C23H29N7O.C21H27N7OS/c1-19-17-35-26(31-27(19)33-13-10-23(29)18-33)15-24(32-35)25-9-2-3-12-34(25)28(36)21-7-4-6-20(14-21)22-8-5-11-30-16-22;1-15-7-8-19(23(26)17(15)3)25(33)31-10-5-4-6-21(31)20-12-22-28-24(16(2)13-32(22)29-20)30-11-9-18(27)14-30;1-15-12-30-21(26-24(15)28-8-6-17(25)13-28)11-18(27-30)19-5-3-4-7-29(19)16(2)23-22-20(14-33-23)31-9-10-32-22;1-14-12-31-20(27-22(14)29-10-8-16(25)13-29)11-18(28-31)19-5-3-4-9-30(19)23(32)21-17(24)7-6-15(2)26-21;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;1-13-10-28-19(24-20(13)26-8-6-15(22)11-26)9-16(25-28)18-5-3-4-7-27(18)21(29)17-12-30-14(2)23-17/h4-8,11,14-17,23,25H,2-3,9-10,12-13,18,29H2,1H3;7-8,12-13,18,21H,4-6,9-11,14,27H2,1-3H3;11-12,14,16-17,19H,3-10,13,25H2,1-2H3;6-7,11-12,16,19H,3-5,8-10,13,25H2,1-2H3;5-6,9,12-13,17,19H,3-4,7-8,10-11,14,24H2,1-2H3;9-10,12,15,18H,3-8,11,22H2,1-2H3/t23-,25-;18-,21-;16?,17-,19-;16-,19-;17-,19-;15-,18-/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-chloro-3,4-dimethylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-chloro-6-methyl-2-pyridinyl)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]-(2-methyl-1,3-thiazol-4-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-pyridin-3-ylphenyl)methanone;(3S)-1-[2-[(2S)-1-[1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-amine?
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-chloro-3,4-dimethylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-chloro-6-methyl-2-pyridinyl)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]-(2-methyl-1,3-thiazol-4-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-pyridin-3-ylphenyl)methanone;(3S)-1-[2-[(2S)-1-[1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-amine has a molecular weight of 2716.32 g/mol, XLogP of 20.57, 20 rotatable bonds, 6 hydrogen bond donors, and 44 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-chloro-3,4-dimethylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-chloro-6-methyl-2-pyridinyl)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]-(2-methyl-1,3-thiazol-4-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-pyridin-3-ylphenyl)methanone;(3S)-1-[2-[(2S)-1-[1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)ethyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-amine is sourced from PubChem (CID 161017477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).