[(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]-(2-chloro-5-methylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-chloro-3-methylphenyl)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;[(2S)-2-[2-[(3S)-3-aminopyrrolidin-1-yl]-3-methylpyrrolo[1,2-a]pyrimidin-7-yl]piperidin-1-yl]-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)methanone

C125H149Cl3N30O7S — CID 159171225

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]-(2-chloro-5-methylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-chloro-3-methylphenyl)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;[(2S)-2-[2-[(3S)-3-aminopyrrolidin-1-yl]-3-methylpyrrolo[1,2-a]pyrimidin-7-yl]piperidin-1-yl]-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)methanone

[(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]-(2-chloro-5-methylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-chloro-3-methylphenyl)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;[(2S)-2-[2-[(3S)-3-aminopyrrolidin-1-yl]-3-methylpyrrolo[1,2-a]pyrimidin-7-yl]piperidin-1-yl]-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)methanone (PubChem CID 159171225) has the molecular formula C125H149Cl3N30O7S and a molecular weight of 2322.20 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]-(2-chloro-5-methylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-chloro-3-methylphenyl)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;[(2S)-2-[2-[(3S)-3-aminopyrrolidin-1-yl]-3-methylpyrrolo[1,2-a]pyrimidin-7-yl]piperidin-1-yl]-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-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-chloro-3,4-dimethylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-chloro-5-methylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-chloro-3-methylphenyl)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;[(2S)-2-[2-[(3S)-3-aminopyrrolidin-1-yl]-3-methylpyrrolo[1,2-a]pyrimidin-7-yl]piperidin-1-yl]-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)methanone
• PubChem CID: 159171225
• Molecular Formula: C125H149Cl3N30O7S
• Molecular Weight: 2322.20 g/mol
• Exact Mass: 2319.10
• 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]-(2-chloro-5-methylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-chloro-3-methylphenyl)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;[(2S)-2-[2-[(3S)-3-aminopyrrolidin-1-yl]-3-methylpyrrolo[1,2-a]pyrimidin-7-yl]piperidin-1-yl]-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)methanone
• SMILES: Cc1cc(C(=O)N2CCCC[C@H]2c2cc3nc(N4CC[C@H](N)C4)c(C)cn3n2)ccc1Cl.Cc1ccc(Cl)c(C(=O)N2CCCC[C@H]2c2cc3nc(N4CC[C@H](N)C4)c(C)cn3n2)c1.Cc1cn2cc([C@@H]3CCCCN3C(=O)c3scc4c3OCCO4)cc2nc1N1CC[C@H](N)C1.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
• InChI: InChI=1S/C28H31N7O.C25H31ClN6O.2C24H29ClN6O.C24H29N5O3S/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;1-15-11-17(6-7-19(15)25)24(32)30-9-4-3-5-21(30)20-12-22-27-23(16(2)13-31(22)28-20)29-10-8-18(26)14-29;1-15-6-7-19(25)18(11-15)24(32)30-9-4-3-5-21(30)20-12-22-27-23(16(2)13-31(22)28-20)29-10-8-17(26)14-29;1-15-11-28-12-16(10-20(28)26-23(15)27-7-5-17(25)13-27)18-4-2-3-6-29(18)24(30)22-21-19(14-33-22)31-8-9-32-21/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;6-7,11-13,18,21H,3-5,8-10,14,26H2,1-2H3;6-7,11-13,17,21H,3-5,8-10,14,26H2,1-2H3;10-12,14,17-18H,2-9,13,25H2,1H3/t23-,25-;2*18-,21-;17-,21-;17-,18-/m00000/s1
• InChIKey: KLSGMFQMRXTHCZ-GQUQVSDTSA-N
• XLogP: 19.41
• TPSA: 417.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 33
• Rotatable Bonds: 16
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2322.20
LogP ≤ 5	19.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	33

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]-(2-chloro-5-methylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-chloro-3-methylphenyl)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;[(2S)-2-[2-[(3S)-3-aminopyrrolidin-1-yl]-3-methylpyrrolo[1,2-a]pyrimidin-7-yl]piperidin-1-yl]-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-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-chloro-3,4-dimethylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-chloro-5-methylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-chloro-3-methylphenyl)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;[(2S)-2-[2-[(3S)-3-aminopyrrolidin-1-yl]-3-methylpyrrolo[1,2-a]pyrimidin-7-yl]piperidin-1-yl]-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)methanone (CID 159171225) 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]-(2-chloro-5-methylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-chloro-3-methylphenyl)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;[(2S)-2-[2-[(3S)-3-aminopyrrolidin-1-yl]-3-methylpyrrolo[1,2-a]pyrimidin-7-yl]piperidin-1-yl]-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-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-chloro-3,4-dimethylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-chloro-5-methylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-chloro-3-methylphenyl)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;[(2S)-2-[2-[(3S)-3-aminopyrrolidin-1-yl]-3-methylpyrrolo[1,2-a]pyrimidin-7-yl]piperidin-1-yl]-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-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-chloro-3,4-dimethylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-chloro-5-methylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-chloro-3-methylphenyl)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;[(2S)-2-[2-[(3S)-3-aminopyrrolidin-1-yl]-3-methylpyrrolo[1,2-a]pyrimidin-7-yl]piperidin-1-yl]-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)methanone is Cc1cc(C(=O)N2CCCC[C@H]2c2cc3nc(N4CC[C@H](N)C4)c(C)cn3n2)ccc1Cl.Cc1ccc(Cl)c(C(=O)N2CCCC[C@H]2c2cc3nc(N4CC[C@H](N)C4)c(C)cn3n2)c1.Cc1cn2cc([C@@H]3CCCCN3C(=O)c3scc4c3OCCO4)cc2nc1N1CC[C@H](N)C1.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.

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]-(2-chloro-5-methylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-chloro-3-methylphenyl)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;[(2S)-2-[2-[(3S)-3-aminopyrrolidin-1-yl]-3-methylpyrrolo[1,2-a]pyrimidin-7-yl]piperidin-1-yl]-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)methanone?

The InChIKey is KLSGMFQMRXTHCZ-GQUQVSDTSA-N. The full InChI is InChI=1S/C28H31N7O.C25H31ClN6O.2C24H29ClN6O.C24H29N5O3S/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;1-15-11-17(6-7-19(15)25)24(32)30-9-4-3-5-21(30)20-12-22-27-23(16(2)13-31(22)28-20)29-10-8-18(26)14-29;1-15-6-7-19(25)18(11-15)24(32)30-9-4-3-5-21(30)20-12-22-27-23(16(2)13-31(22)28-20)29-10-8-17(26)14-29;1-15-11-28-12-16(10-20(28)26-23(15)27-7-5-17(25)13-27)18-4-2-3-6-29(18)24(30)22-21-19(14-33-22)31-8-9-32-21/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;6-7,11-13,18,21H,3-5,8-10,14,26H2,1-2H3;6-7,11-13,17,21H,3-5,8-10,14,26H2,1-2H3;10-12,14,17-18H,2-9,13,25H2,1H3/t23-,25-;2*18-,21-;17-,21-;17-,18-/m00000/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]-(2-chloro-5-methylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-chloro-3-methylphenyl)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;[(2S)-2-[2-[(3S)-3-aminopyrrolidin-1-yl]-3-methylpyrrolo[1,2-a]pyrimidin-7-yl]piperidin-1-yl]-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)methanone?

[(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]-(2-chloro-5-methylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-chloro-3-methylphenyl)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;[(2S)-2-[2-[(3S)-3-aminopyrrolidin-1-yl]-3-methylpyrrolo[1,2-a]pyrimidin-7-yl]piperidin-1-yl]-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)methanone has a molecular weight of 2322.20 g/mol, XLogP of 19.41, 16 rotatable bonds, 5 hydrogen bond donors, and 33 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]-(2-chloro-5-methylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-chloro-3-methylphenyl)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;[(2S)-2-[2-[(3S)-3-aminopyrrolidin-1-yl]-3-methylpyrrolo[1,2-a]pyrimidin-7-yl]piperidin-1-yl]-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)methanone is sourced from PubChem (CID 159171225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).