N-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;bis((3aR,6aS)-N-[3-(hydroxymethyl)-1,2,4-thiadiazol-5-yl]-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide);methane;methyl 5-[[(3aR,6aS)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-1,2,4-thiadiazole-3-carboxylate;methyl 5-(2-oxo-2-phenoxyethyl)-1,2,4-thiadiazole-3-carboxylate;hydrochloride

C82H100ClN31O11S4 — CID 161179622

About N-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;bis((3aR,6aS)-N-[3-(hydroxymethyl)-1,2,4-thiadiazol-5-yl]-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide);methane;methyl 5-[[(3aR,6aS)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-1,2,4-thiadiazole-3-carboxylate;methyl 5-(2-oxo-2-phenoxyethyl)-1,2,4-thiadiazole-3-carboxylate;hydrochloride

N-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;bis((3aR,6aS)-N-[3-(hydroxymethyl)-1,2,4-thiadiazol-5-yl]-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide);methane;methyl 5-[[(3aR,6aS)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-1,2,4-thiadiazole-3-carboxylate;methyl 5-(2-oxo-2-phenoxyethyl)-1,2,4-thiadiazole-3-carboxylate;hydrochloride (PubChem CID 161179622) has the molecular formula C82H100ClN31O11S4 and a molecular weight of 1859.63 g/mol. Its IUPAC name is N-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;bis((3aR,6aS)-N-[3-(hydroxymethyl)-1,2,4-thiadiazol-5-yl]-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide);methane;methyl 5-[[(3aR,6aS)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-1,2,4-thiadiazole-3-carboxylate;methyl 5-(2-oxo-2-phenoxyethyl)-1,2,4-thiadiazole-3-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: N-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;bis((3aR,6aS)-N-[3-(hydroxymethyl)-1,2,4-thiadiazol-5-yl]-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide);methane;methyl 5-[[(3aR,6aS)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-1,2,4-thiadiazole-3-carboxylate;methyl 5-(2-oxo-2-phenoxyethyl)-1,2,4-thiadiazole-3-carboxylate;hydrochloride
• PubChem CID: 161179622
• Molecular Formula: C82H100ClN31O11S4
• Molecular Weight: 1859.63 g/mol
• Exact Mass: 1857.68
• IUPAC Name: N-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;bis((3aR,6aS)-N-[3-(hydroxymethyl)-1,2,4-thiadiazol-5-yl]-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide);methane;methyl 5-[[(3aR,6aS)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-1,2,4-thiadiazole-3-carboxylate;methyl 5-(2-oxo-2-phenoxyethyl)-1,2,4-thiadiazole-3-carboxylate;hydrochloride
• SMILES: C.CN(c1ncnc2[nH]ccc12)C1C[C@@H]2CN(C(=O)Nc3nc(CO)ns3)C[C@@H]2C1.CN(c1ncnc2[nH]ccc12)C1C[C@@H]2CN(C(=O)Nc3nc(CO)ns3)C[C@@H]2C1.CN(c1ncnc2[nH]ccc12)C1C[C@H]2CNC[C@H]2C1.COC(=O)c1nsc(CC(=O)Oc2ccccc2)n1.COC(=O)c1nsc(NC(=O)N2C[C@H]3CC(N(C)c4ncnc5[nH]ccc45)C[C@H]3C2)n1.Cl
• InChI: InChI=1S/C19H22N8O3S.2C18H22N8O2S.C14H19N5.C12H10N2O4S.CH4.ClH/c1-26(16-13-3-4-20-14(13)21-9-22-16)12-5-10-7-27(8-11(10)6-12)19(29)24-18-23-15(25-31-18)17(28)30-2;2*1-25(16-13-2-3-19-15(13)20-9-21-16)12-4-10-6-26(7-11(10)5-12)18(28)23-17-22-14(8-27)24-29-17;1-19(11-4-9-6-15-7-10(9)5-11)14-12-2-3-16-13(12)17-8-18-14;1-17-12(16)11-13-9(19-14-11)7-10(15)18-8-5-3-2-4-6-8;;/h3-4,9-12H,5-8H2,1-2H3,(H,20,21,22)(H,23,24,25,29);2*2-3,9-12,27H,4-8H2,1H3,(H,19,20,21)(H,22,23,24,28);2-3,8-11,15H,4-7H2,1H3,(H,16,17,18);2-6H,7H2,1H3;1H4;1H/t3*10-,11+,12?;9-,10+,11?
• InChIKey: SXEOOYVSNMXGHJ-NSZSTFIWSA-N
• XLogP: 9.26
• TPSA: 510.77 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 36
• Rotatable Bonds: 18
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1859.63
LogP ≤ 5	9.26
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;bis((3aR,6aS)-N-[3-(hydroxymethyl)-1,2,4-thiadiazol-5-yl]-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide);methane;methyl 5-[[(3aR,6aS)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-1,2,4-thiadiazole-3-carboxylate;methyl 5-(2-oxo-2-phenoxyethyl)-1,2,4-thiadiazole-3-carboxylate;hydrochloride?

The IUPAC name of N-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;bis((3aR,6aS)-N-[3-(hydroxymethyl)-1,2,4-thiadiazol-5-yl]-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide);methane;methyl 5-[[(3aR,6aS)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-1,2,4-thiadiazole-3-carboxylate;methyl 5-(2-oxo-2-phenoxyethyl)-1,2,4-thiadiazole-3-carboxylate;hydrochloride (CID 161179622) is N-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;bis((3aR,6aS)-N-[3-(hydroxymethyl)-1,2,4-thiadiazol-5-yl]-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide);methane;methyl 5-[[(3aR,6aS)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-1,2,4-thiadiazole-3-carboxylate;methyl 5-(2-oxo-2-phenoxyethyl)-1,2,4-thiadiazole-3-carboxylate;hydrochloride.

What is the SMILES notation for N-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;bis((3aR,6aS)-N-[3-(hydroxymethyl)-1,2,4-thiadiazol-5-yl]-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide);methane;methyl 5-[[(3aR,6aS)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-1,2,4-thiadiazole-3-carboxylate;methyl 5-(2-oxo-2-phenoxyethyl)-1,2,4-thiadiazole-3-carboxylate;hydrochloride?

The canonical SMILES for N-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;bis((3aR,6aS)-N-[3-(hydroxymethyl)-1,2,4-thiadiazol-5-yl]-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide);methane;methyl 5-[[(3aR,6aS)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-1,2,4-thiadiazole-3-carboxylate;methyl 5-(2-oxo-2-phenoxyethyl)-1,2,4-thiadiazole-3-carboxylate;hydrochloride is C.CN(c1ncnc2[nH]ccc12)C1C[C@@H]2CN(C(=O)Nc3nc(CO)ns3)C[C@@H]2C1.CN(c1ncnc2[nH]ccc12)C1C[C@@H]2CN(C(=O)Nc3nc(CO)ns3)C[C@@H]2C1.CN(c1ncnc2[nH]ccc12)C1C[C@H]2CNC[C@H]2C1.COC(=O)c1nsc(CC(=O)Oc2ccccc2)n1.COC(=O)c1nsc(NC(=O)N2C[C@H]3CC(N(C)c4ncnc5[nH]ccc45)C[C@H]3C2)n1.Cl.

What is the InChIKey of N-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;bis((3aR,6aS)-N-[3-(hydroxymethyl)-1,2,4-thiadiazol-5-yl]-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide);methane;methyl 5-[[(3aR,6aS)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-1,2,4-thiadiazole-3-carboxylate;methyl 5-(2-oxo-2-phenoxyethyl)-1,2,4-thiadiazole-3-carboxylate;hydrochloride?

The InChIKey is SXEOOYVSNMXGHJ-NSZSTFIWSA-N. The full InChI is InChI=1S/C19H22N8O3S.2C18H22N8O2S.C14H19N5.C12H10N2O4S.CH4.ClH/c1-26(16-13-3-4-20-14(13)21-9-22-16)12-5-10-7-27(8-11(10)6-12)19(29)24-18-23-15(25-31-18)17(28)30-2;2*1-25(16-13-2-3-19-15(13)20-9-21-16)12-4-10-6-26(7-11(10)5-12)18(28)23-17-22-14(8-27)24-29-17;1-19(11-4-9-6-15-7-10(9)5-11)14-12-2-3-16-13(12)17-8-18-14;1-17-12(16)11-13-9(19-14-11)7-10(15)18-8-5-3-2-4-6-8;;/h3-4,9-12H,5-8H2,1-2H3,(H,20,21,22)(H,23,24,25,29);2*2-3,9-12,27H,4-8H2,1H3,(H,19,20,21)(H,22,23,24,28);2-3,8-11,15H,4-7H2,1H3,(H,16,17,18);2-6H,7H2,1H3;1H4;1H/t3*10-,11+,12?;9-,10+,11?;;;.

What are the key properties of N-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;bis((3aR,6aS)-N-[3-(hydroxymethyl)-1,2,4-thiadiazol-5-yl]-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide);methane;methyl 5-[[(3aR,6aS)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-1,2,4-thiadiazole-3-carboxylate;methyl 5-(2-oxo-2-phenoxyethyl)-1,2,4-thiadiazole-3-carboxylate;hydrochloride?

N-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;bis((3aR,6aS)-N-[3-(hydroxymethyl)-1,2,4-thiadiazol-5-yl]-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide);methane;methyl 5-[[(3aR,6aS)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-1,2,4-thiadiazole-3-carboxylate;methyl 5-(2-oxo-2-phenoxyethyl)-1,2,4-thiadiazole-3-carboxylate;hydrochloride has a molecular weight of 1859.63 g/mol, XLogP of 9.26, 18 rotatable bonds, 10 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;bis((3aR,6aS)-N-[3-(hydroxymethyl)-1,2,4-thiadiazol-5-yl]-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide);methane;methyl 5-[[(3aR,6aS)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]amino]-1,2,4-thiadiazole-3-carboxylate;methyl 5-(2-oxo-2-phenoxyethyl)-1,2,4-thiadiazole-3-carboxylate;hydrochloride is sourced from PubChem (CID 161179622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).