N-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;bis((3aS,6aR)-N-(3-ethyl-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);3-ethyl-1,2,4-thiadiazol-5-amine;methane;phenyl carbonochloridate;phenyl 2-(3-ethyl-1,2,4-thiadiazol-5-yl)acetate;hydrochloride

C77H100Cl2N26O6S4 — CID 159800370

About N-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;bis((3aS,6aR)-N-(3-ethyl-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);3-ethyl-1,2,4-thiadiazol-5-amine;methane;phenyl carbonochloridate;phenyl 2-(3-ethyl-1,2,4-thiadiazol-5-yl)acetate;hydrochloride

N-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;bis((3aS,6aR)-N-(3-ethyl-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);3-ethyl-1,2,4-thiadiazol-5-amine;methane;phenyl carbonochloridate;phenyl 2-(3-ethyl-1,2,4-thiadiazol-5-yl)acetate;hydrochloride (PubChem CID 159800370) has the molecular formula C77H100Cl2N26O6S4 and a molecular weight of 1685.00 g/mol. Its IUPAC name is N-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;bis((3aS,6aR)-N-(3-ethyl-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);3-ethyl-1,2,4-thiadiazol-5-amine;methane;phenyl carbonochloridate;phenyl 2-(3-ethyl-1,2,4-thiadiazol-5-yl)acetate;hydrochloride.

Molecular Properties

• Compound Name: N-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;bis((3aS,6aR)-N-(3-ethyl-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);3-ethyl-1,2,4-thiadiazol-5-amine;methane;phenyl carbonochloridate;phenyl 2-(3-ethyl-1,2,4-thiadiazol-5-yl)acetate;hydrochloride
• PubChem CID: 159800370
• Molecular Formula: C77H100Cl2N26O6S4
• Molecular Weight: 1685.00 g/mol
• Exact Mass: 1682.66
• IUPAC Name: N-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;bis((3aS,6aR)-N-(3-ethyl-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);3-ethyl-1,2,4-thiadiazol-5-amine;methane;phenyl carbonochloridate;phenyl 2-(3-ethyl-1,2,4-thiadiazol-5-yl)acetate;hydrochloride
• SMILES: C.C.CCc1nsc(CC(=O)Oc2ccccc2)n1.CCc1nsc(N)n1.CCc1nsc(NC(=O)N2C[C@H]3CC(N(C)c4ncnc5[nH]ccc45)C[C@H]3C2)n1.CCc1nsc(NC(=O)N2C[C@H]3CC(N(C)c4ncnc5[nH]ccc45)C[C@H]3C2)n1.CN(c1ncnc2[nH]ccc12)C1C[C@H]2CNC[C@H]2C1.Cl.O=C(Cl)Oc1ccccc1
• InChI: InChI=1S/2C19H24N8OS.C14H19N5.C12H12N2O2S.C7H5ClO2.C4H7N3S.2CH4.ClH/c2*1-3-15-23-18(29-25-15)24-19(28)27-8-11-6-13(7-12(11)9-27)26(2)17-14-4-5-20-16(14)21-10-22-17;1-19(11-4-9-6-15-7-10(9)5-11)14-12-2-3-16-13(12)17-8-18-14;1-2-10-13-11(17-14-10)8-12(15)16-9-6-4-3-5-7-9;8-7(9)10-6-4-2-1-3-5-6;1-2-3-6-4(5)8-7-3;;;/h2*4-5,10-13H,3,6-9H2,1-2H3,(H,20,21,22)(H,23,24,25,28);2-3,8-11,15H,4-7H2,1H3,(H,16,17,18);3-7H,2,8H2,1H3;1-5H;2H2,1H3,(H2,5,6,7);2*1H4;1H/t2*11-,12+,13?;9-,10+,11?
• InChIKey: SIOJZCPPOAOBNV-PCIZMHFXSA-N
• XLogP: 13.94
• TPSA: 392.88 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 29
• Rotatable Bonds: 16
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1685.00
LogP ≤ 5	13.94
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;bis((3aS,6aR)-N-(3-ethyl-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);3-ethyl-1,2,4-thiadiazol-5-amine;methane;phenyl carbonochloridate;phenyl 2-(3-ethyl-1,2,4-thiadiazol-5-yl)acetate;hydrochloride?

The IUPAC name of N-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;bis((3aS,6aR)-N-(3-ethyl-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);3-ethyl-1,2,4-thiadiazol-5-amine;methane;phenyl carbonochloridate;phenyl 2-(3-ethyl-1,2,4-thiadiazol-5-yl)acetate;hydrochloride (CID 159800370) is N-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;bis((3aS,6aR)-N-(3-ethyl-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);3-ethyl-1,2,4-thiadiazol-5-amine;methane;phenyl carbonochloridate;phenyl 2-(3-ethyl-1,2,4-thiadiazol-5-yl)acetate;hydrochloride.

What is the SMILES notation for N-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;bis((3aS,6aR)-N-(3-ethyl-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);3-ethyl-1,2,4-thiadiazol-5-amine;methane;phenyl carbonochloridate;phenyl 2-(3-ethyl-1,2,4-thiadiazol-5-yl)acetate;hydrochloride?

The canonical SMILES for N-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;bis((3aS,6aR)-N-(3-ethyl-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);3-ethyl-1,2,4-thiadiazol-5-amine;methane;phenyl carbonochloridate;phenyl 2-(3-ethyl-1,2,4-thiadiazol-5-yl)acetate;hydrochloride is C.C.CCc1nsc(CC(=O)Oc2ccccc2)n1.CCc1nsc(N)n1.CCc1nsc(NC(=O)N2C[C@H]3CC(N(C)c4ncnc5[nH]ccc45)C[C@H]3C2)n1.CCc1nsc(NC(=O)N2C[C@H]3CC(N(C)c4ncnc5[nH]ccc45)C[C@H]3C2)n1.CN(c1ncnc2[nH]ccc12)C1C[C@H]2CNC[C@H]2C1.Cl.O=C(Cl)Oc1ccccc1.

What is the InChIKey of N-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;bis((3aS,6aR)-N-(3-ethyl-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);3-ethyl-1,2,4-thiadiazol-5-amine;methane;phenyl carbonochloridate;phenyl 2-(3-ethyl-1,2,4-thiadiazol-5-yl)acetate;hydrochloride?

The InChIKey is SIOJZCPPOAOBNV-PCIZMHFXSA-N. The full InChI is InChI=1S/2C19H24N8OS.C14H19N5.C12H12N2O2S.C7H5ClO2.C4H7N3S.2CH4.ClH/c2*1-3-15-23-18(29-25-15)24-19(28)27-8-11-6-13(7-12(11)9-27)26(2)17-14-4-5-20-16(14)21-10-22-17;1-19(11-4-9-6-15-7-10(9)5-11)14-12-2-3-16-13(12)17-8-18-14;1-2-10-13-11(17-14-10)8-12(15)16-9-6-4-3-5-7-9;8-7(9)10-6-4-2-1-3-5-6;1-2-3-6-4(5)8-7-3;;;/h2*4-5,10-13H,3,6-9H2,1-2H3,(H,20,21,22)(H,23,24,25,28);2-3,8-11,15H,4-7H2,1H3,(H,16,17,18);3-7H,2,8H2,1H3;1-5H;2H2,1H3,(H2,5,6,7);2*1H4;1H/t2*11-,12+,13?;9-,10+,11?;;;;;;.

What are the key properties of N-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;bis((3aS,6aR)-N-(3-ethyl-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);3-ethyl-1,2,4-thiadiazol-5-amine;methane;phenyl carbonochloridate;phenyl 2-(3-ethyl-1,2,4-thiadiazol-5-yl)acetate;hydrochloride?

N-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;bis((3aS,6aR)-N-(3-ethyl-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);3-ethyl-1,2,4-thiadiazol-5-amine;methane;phenyl carbonochloridate;phenyl 2-(3-ethyl-1,2,4-thiadiazol-5-yl)acetate;hydrochloride has a molecular weight of 1685.00 g/mol, XLogP of 13.94, 16 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;bis((3aS,6aR)-N-(3-ethyl-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);3-ethyl-1,2,4-thiadiazol-5-amine;methane;phenyl carbonochloridate;phenyl 2-(3-ethyl-1,2,4-thiadiazol-5-yl)acetate;hydrochloride is sourced from PubChem (CID 159800370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).