[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-chlorophenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-cyclohexyl-1H-pyrazol-4-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-cyclopropyl-1H-pyrazol-3-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methoxythiophen-2-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-methyl-2-pyridinyl)methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-thieno[2,3-b]pyridin-2-ylmethanone

C142H178ClN41O7S2 — CID 162287387

IUPAC[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-chlorophenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-cyclohexyl-1H-pyrazol-4-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-cyclopropyl-1H-pyrazol-3-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methoxythiophen-2-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-methyl-2-pyridinyl)methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-thieno[2,3-b]pyridin-2-ylmethanone
SMILESCOc1ccsc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CC[C@H](N)C3)c(C)cn2n1.Cc1ccnc(C(=O)N2CCCC[C@H]2c2cc3nc(N4CC[C@H](N)C4)c(C)cn3n2)c1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(C4CC4)[nH]n3)cc2nc1N1CC[C@H](N)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc4cccnc4s3)cc2nc1N1CC[C@H](C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cccc(Cl)c3)cc2nc1N1CC[C@H](N)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cn[nH]c3C3CCCCC3)cc2nc1N1CC[C@H](N)C1
InChIInChI=1S/C26H36N8O.C25H28N6OS.C23H27ClN6O.C23H30N8O.C23H29N7O.C22H28N6O2S/c1-17-15-34-23(29-25(17)32-12-10-19(27)16-32)13-21(31-34)22-9-5-6-11-33(22)26(35)20-14-28-30-24(20)18-7-3-2-4-8-18;1-16-8-11-29(14-16)23-17(2)15-31-22(27-23)13-19(28-31)20-7-3-4-10-30(20)25(32)21-12-18-6-5-9-26-24(18)33-21;1-15-13-30-21(26-22(15)28-10-8-18(25)14-28)12-19(27-30)20-7-2-3-9-29(20)23(31)16-5-4-6-17(24)11-16;1-14-12-31-21(25-22(14)29-9-7-16(24)13-29)11-18(28-31)20-4-2-3-8-30(20)23(32)19-10-17(26-27-19)15-5-6-15;1-15-6-8-25-19(11-15)23(31)29-9-4-3-5-20(29)18-12-21-26-22(16(2)13-30(21)27-18)28-10-7-17(24)14-28;1-14-12-28-19(24-21(14)26-9-6-15(23)13-26)11-16(25-28)17-5-3-4-8-27(17)22(29)20-18(30-2)7-10-31-20/h13-15,18-19,22H,2-12,16,27H2,1H3,(H,28,30);5-6,9,12-13,15-16,20H,3-4,7-8,10-11,14H2,1-2H3;4-6,11-13,18,20H,2-3,7-10,14,25H2,1H3;10-12,15-16,20H,2-9,13,24H2,1H3,(H,26,27);6,8,11-13,17,20H,3-5,7,9-10,14,24H2,1-2H3;7,10-12,15,17H,3-6,8-9,13,23H2,1-2H3/t19-,22-;16-,20-;18-,20-;16-,20-;17-,20-;15-,17-/m000000/s1
InChIKeyPMUJNDFPBAZJGC-AYYXDUCISA-N
MW2670.85 g/mol
LogP20.37
Rot. Bonds21

About [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-chlorophenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-cyclohexyl-1H-pyrazol-4-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-cyclopropyl-1H-pyrazol-3-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methoxythiophen-2-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-methyl-2-pyridinyl)methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-thieno[2,3-b]pyridin-2-ylmethanone

[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-chlorophenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-cyclohexyl-1H-pyrazol-4-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-cyclopropyl-1H-pyrazol-3-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methoxythiophen-2-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-methyl-2-pyridinyl)methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-thieno[2,3-b]pyridin-2-ylmethanone (PubChem CID 162287387) has the molecular formula C142H178ClN41O7S2 and a molecular weight of 2670.85 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-chlorophenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-cyclohexyl-1H-pyrazol-4-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-cyclopropyl-1H-pyrazol-3-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methoxythiophen-2-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-methyl-2-pyridinyl)methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-thieno[2,3-b]pyridin-2-ylmethanone.

Molecular Properties

Compound Name[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-chlorophenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-cyclohexyl-1H-pyrazol-4-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-cyclopropyl-1H-pyrazol-3-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methoxythiophen-2-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-methyl-2-pyridinyl)methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-thieno[2,3-b]pyridin-2-ylmethanone
PubChem CID162287387
Molecular FormulaC142H178ClN41O7S2
Molecular Weight2670.85 g/mol
Exact Mass2668.40
IUPAC Name[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-chlorophenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-cyclohexyl-1H-pyrazol-4-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-cyclopropyl-1H-pyrazol-3-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methoxythiophen-2-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-methyl-2-pyridinyl)methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-thieno[2,3-b]pyridin-2-ylmethanone
SMILESCOc1ccsc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CC[C@H](N)C3)c(C)cn2n1.Cc1ccnc(C(=O)N2CCCC[C@H]2c2cc3nc(N4CC[C@H](N)C4)c(C)cn3n2)c1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(C4CC4)[nH]n3)cc2nc1N1CC[C@H](N)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc4cccnc4s3)cc2nc1N1CC[C@H](C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cccc(Cl)c3)cc2nc1N1CC[C@H](N)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cn[nH]c3C3CCCCC3)cc2nc1N1CC[C@H](N)C1
InChIInChI=1S/C26H36N8O.C25H28N6OS.C23H27ClN6O.C23H30N8O.C23H29N7O.C22H28N6O2S/c1-17-15-34-23(29-25(17)32-12-10-19(27)16-32)13-21(31-34)22-9-5-6-11-33(22)26(35)20-14-28-30-24(20)18-7-3-2-4-8-18;1-16-8-11-29(14-16)23-17(2)15-31-22(27-23)13-19(28-31)20-7-3-4-10-30(20)25(32)21-12-18-6-5-9-26-24(18)33-21;1-15-13-30-21(26-22(15)28-10-8-18(25)14-28)12-19(27-30)20-7-2-3-9-29(20)23(31)16-5-4-6-17(24)11-16;1-14-12-31-21(25-22(14)29-9-7-16(24)13-29)11-18(28-31)20-4-2-3-8-30(20)23(32)19-10-17(26-27-19)15-5-6-15;1-15-6-8-25-19(11-15)23(31)29-9-4-3-5-20(29)18-12-21-26-22(16(2)13-30(21)27-18)28-10-7-17(24)14-28;1-14-12-28-19(24-21(14)26-9-6-15(23)13-26)11-16(25-28)17-5-3-4-8-27(17)22(29)20-18(30-2)7-10-31-20/h13-15,18-19,22H,2-12,16,27H2,1H3,(H,28,30);5-6,9,12-13,15-16,20H,3-4,7-8,10-11,14H2,1-2H3;4-6,11-13,18,20H,2-3,7-10,14,25H2,1H3;10-12,15-16,20H,2-9,13,24H2,1H3,(H,26,27);6,8,11-13,17,20H,3-5,7,9-10,14,24H2,1-2H3;7,10-12,15,17H,3-6,8-9,13,23H2,1-2H3/t19-,22-;16-,20-;18-,20-;16-,20-;17-,20-;15-,17-/m000000/s1
InChIKeyPMUJNDFPBAZJGC-AYYXDUCISA-N
XLogP20.37
TPSA544.91 Ų
H-Bond Donors7
H-Bond Acceptors42
Rotatable Bonds21
Heavy Atoms193
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002670.85
LogP ≤ 520.37
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1042

Analyze [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-chlorophenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-cyclohexyl-1H-pyrazol-4-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-cyclopropyl-1H-pyrazol-3-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methoxythiophen-2-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-methyl-2-pyridinyl)methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-thieno[2,3-b]pyridin-2-ylmethanone 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]-(3-chlorophenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-cyclohexyl-1H-pyrazol-4-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-cyclopropyl-1H-pyrazol-3-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methoxythiophen-2-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-methyl-2-pyridinyl)methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-thieno[2,3-b]pyridin-2-ylmethanone?
The IUPAC name of [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-chlorophenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-cyclohexyl-1H-pyrazol-4-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-cyclopropyl-1H-pyrazol-3-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methoxythiophen-2-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-methyl-2-pyridinyl)methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-thieno[2,3-b]pyridin-2-ylmethanone (CID 162287387) is [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-chlorophenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-cyclohexyl-1H-pyrazol-4-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-cyclopropyl-1H-pyrazol-3-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methoxythiophen-2-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-methyl-2-pyridinyl)methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-thieno[2,3-b]pyridin-2-ylmethanone.
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-chlorophenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-cyclohexyl-1H-pyrazol-4-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-cyclopropyl-1H-pyrazol-3-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methoxythiophen-2-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-methyl-2-pyridinyl)methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-thieno[2,3-b]pyridin-2-ylmethanone?
The canonical SMILES for [(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-chlorophenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-cyclohexyl-1H-pyrazol-4-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-cyclopropyl-1H-pyrazol-3-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methoxythiophen-2-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-methyl-2-pyridinyl)methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-thieno[2,3-b]pyridin-2-ylmethanone is COc1ccsc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CC[C@H](N)C3)c(C)cn2n1.Cc1ccnc(C(=O)N2CCCC[C@H]2c2cc3nc(N4CC[C@H](N)C4)c(C)cn3n2)c1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(C4CC4)[nH]n3)cc2nc1N1CC[C@H](N)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc4cccnc4s3)cc2nc1N1CC[C@H](C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cccc(Cl)c3)cc2nc1N1CC[C@H](N)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cn[nH]c3C3CCCCC3)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]-(3-chlorophenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-cyclohexyl-1H-pyrazol-4-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-cyclopropyl-1H-pyrazol-3-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methoxythiophen-2-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-methyl-2-pyridinyl)methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-thieno[2,3-b]pyridin-2-ylmethanone?
The InChIKey is PMUJNDFPBAZJGC-AYYXDUCISA-N. The full InChI is InChI=1S/C26H36N8O.C25H28N6OS.C23H27ClN6O.C23H30N8O.C23H29N7O.C22H28N6O2S/c1-17-15-34-23(29-25(17)32-12-10-19(27)16-32)13-21(31-34)22-9-5-6-11-33(22)26(35)20-14-28-30-24(20)18-7-3-2-4-8-18;1-16-8-11-29(14-16)23-17(2)15-31-22(27-23)13-19(28-31)20-7-3-4-10-30(20)25(32)21-12-18-6-5-9-26-24(18)33-21;1-15-13-30-21(26-22(15)28-10-8-18(25)14-28)12-19(27-30)20-7-2-3-9-29(20)23(31)16-5-4-6-17(24)11-16;1-14-12-31-21(25-22(14)29-9-7-16(24)13-29)11-18(28-31)20-4-2-3-8-30(20)23(32)19-10-17(26-27-19)15-5-6-15;1-15-6-8-25-19(11-15)23(31)29-9-4-3-5-20(29)18-12-21-26-22(16(2)13-30(21)27-18)28-10-7-17(24)14-28;1-14-12-28-19(24-21(14)26-9-6-15(23)13-26)11-16(25-28)17-5-3-4-8-27(17)22(29)20-18(30-2)7-10-31-20/h13-15,18-19,22H,2-12,16,27H2,1H3,(H,28,30);5-6,9,12-13,15-16,20H,3-4,7-8,10-11,14H2,1-2H3;4-6,11-13,18,20H,2-3,7-10,14,25H2,1H3;10-12,15-16,20H,2-9,13,24H2,1H3,(H,26,27);6,8,11-13,17,20H,3-5,7,9-10,14,24H2,1-2H3;7,10-12,15,17H,3-6,8-9,13,23H2,1-2H3/t19-,22-;16-,20-;18-,20-;16-,20-;17-,20-;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]-(3-chlorophenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-cyclohexyl-1H-pyrazol-4-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-cyclopropyl-1H-pyrazol-3-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methoxythiophen-2-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-methyl-2-pyridinyl)methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-thieno[2,3-b]pyridin-2-ylmethanone?
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-chlorophenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-cyclohexyl-1H-pyrazol-4-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-cyclopropyl-1H-pyrazol-3-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methoxythiophen-2-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-methyl-2-pyridinyl)methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-thieno[2,3-b]pyridin-2-ylmethanone has a molecular weight of 2670.85 g/mol, XLogP of 20.37, 21 rotatable bonds, 7 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]-(3-chlorophenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-cyclohexyl-1H-pyrazol-4-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-cyclopropyl-1H-pyrazol-3-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methoxythiophen-2-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-methyl-2-pyridinyl)methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-thieno[2,3-b]pyridin-2-ylmethanone is sourced from PubChem (CID 162287387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).