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((3aS,6aR)-N-(3-cyclopropyl-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);cyclopropanecarboximidamide;3-cyclopropyl-1,2,4-thiadiazol-5-amine;methane;phenyl carbonochloridate;phenyl 2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)acetate;dihydrochloride

C84H105Cl3N28O6S4 — CID 161447745

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((3aS,6aR)-N-(3-cyclopropyl-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);cyclopropanecarboximidamide;3-cyclopropyl-1,2,4-thiadiazol-5-amine;methane;phenyl carbonochloridate;phenyl 2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)acetate;dihydrochloride

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((3aS,6aR)-N-(3-cyclopropyl-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);cyclopropanecarboximidamide;3-cyclopropyl-1,2,4-thiadiazol-5-amine;methane;phenyl carbonochloridate;phenyl 2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)acetate;dihydrochloride (PubChem CID 161447745) has the molecular formula C84H105Cl3N28O6S4 and a molecular weight of 1837.58 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((3aS,6aR)-N-(3-cyclopropyl-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);cyclopropanecarboximidamide;3-cyclopropyl-1,2,4-thiadiazol-5-amine;methane;phenyl carbonochloridate;phenyl 2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)acetate;dihydrochloride.

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((3aS,6aR)-N-(3-cyclopropyl-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);cyclopropanecarboximidamide;3-cyclopropyl-1,2,4-thiadiazol-5-amine;methane;phenyl carbonochloridate;phenyl 2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)acetate;dihydrochloride
• PubChem CID: 161447745
• Molecular Formula: C84H105Cl3N28O6S4
• Molecular Weight: 1837.58 g/mol
• Exact Mass: 1834.67
• 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((3aS,6aR)-N-(3-cyclopropyl-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);cyclopropanecarboximidamide;3-cyclopropyl-1,2,4-thiadiazol-5-amine;methane;phenyl carbonochloridate;phenyl 2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)acetate;dihydrochloride
• SMILES: C.CN(c1ncnc2[nH]ccc12)C1C[C@@H]2CN(C(=O)Nc3nc(C4CC4)ns3)C[C@@H]2C1.CN(c1ncnc2[nH]ccc12)C1C[C@@H]2CN(C(=O)Nc3nc(C4CC4)ns3)C[C@@H]2C1.CN(c1ncnc2[nH]ccc12)C1C[C@H]2CNC[C@H]2C1.Cl.Cl.Nc1nc(C2CC2)ns1.O=C(Cc1nc(C2CC2)ns1)Oc1ccccc1.O=C(Cl)Oc1ccccc1.[H]/N=C(\N)C1CC1
• InChI: InChI=1S/2C20H24N8OS.C14H19N5.C13H12N2O2S.C7H5ClO2.C5H7N3S.C4H8N2.CH4.2ClH/c2*1-27(18-15-4-5-21-17(15)22-10-23-18)14-6-12-8-28(9-13(12)7-14)20(29)25-19-24-16(26-30-19)11-2-3-11;1-19(11-4-9-6-15-7-10(9)5-11)14-12-2-3-16-13(12)17-8-18-14;16-12(17-10-4-2-1-3-5-10)8-11-14-13(15-18-11)9-6-7-9;8-7(9)10-6-4-2-1-3-5-6;6-5-7-4(8-9-5)3-1-2-3;5-4(6)3-1-2-3;;;/h2*4-5,10-14H,2-3,6-9H2,1H3,(H,21,22,23)(H,24,25,26,29);2-3,8-11,15H,4-7H2,1H3,(H,16,17,18);1-5,9H,6-8H2;1-5H;3H,1-2H2,(H2,6,7,8);3H,1-2H2,(H3,5,6);1H4;2*1H/t2*12-,13+,14?;9-,10+,11?
• InChIKey: QCAVYGPGROGBKL-ZNHCHZNWSA-N
• XLogP: 15.32
• TPSA: 442.75 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 30
• Rotatable Bonds: 17
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1837.58
LogP ≤ 5	15.32
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'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((3aS,6aR)-N-(3-cyclopropyl-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);cyclopropanecarboximidamide;3-cyclopropyl-1,2,4-thiadiazol-5-amine;methane;phenyl carbonochloridate;phenyl 2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)acetate;dihydrochloride?

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((3aS,6aR)-N-(3-cyclopropyl-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);cyclopropanecarboximidamide;3-cyclopropyl-1,2,4-thiadiazol-5-amine;methane;phenyl carbonochloridate;phenyl 2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)acetate;dihydrochloride (CID 161447745) 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((3aS,6aR)-N-(3-cyclopropyl-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);cyclopropanecarboximidamide;3-cyclopropyl-1,2,4-thiadiazol-5-amine;methane;phenyl carbonochloridate;phenyl 2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)acetate;dihydrochloride.

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((3aS,6aR)-N-(3-cyclopropyl-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);cyclopropanecarboximidamide;3-cyclopropyl-1,2,4-thiadiazol-5-amine;methane;phenyl carbonochloridate;phenyl 2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)acetate;dihydrochloride?

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((3aS,6aR)-N-(3-cyclopropyl-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);cyclopropanecarboximidamide;3-cyclopropyl-1,2,4-thiadiazol-5-amine;methane;phenyl carbonochloridate;phenyl 2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)acetate;dihydrochloride is C.CN(c1ncnc2[nH]ccc12)C1C[C@@H]2CN(C(=O)Nc3nc(C4CC4)ns3)C[C@@H]2C1.CN(c1ncnc2[nH]ccc12)C1C[C@@H]2CN(C(=O)Nc3nc(C4CC4)ns3)C[C@@H]2C1.CN(c1ncnc2[nH]ccc12)C1C[C@H]2CNC[C@H]2C1.Cl.Cl.Nc1nc(C2CC2)ns1.O=C(Cc1nc(C2CC2)ns1)Oc1ccccc1.O=C(Cl)Oc1ccccc1.[H]/N=C(\N)C1CC1.

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((3aS,6aR)-N-(3-cyclopropyl-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);cyclopropanecarboximidamide;3-cyclopropyl-1,2,4-thiadiazol-5-amine;methane;phenyl carbonochloridate;phenyl 2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)acetate;dihydrochloride?

The InChIKey is QCAVYGPGROGBKL-ZNHCHZNWSA-N. The full InChI is InChI=1S/2C20H24N8OS.C14H19N5.C13H12N2O2S.C7H5ClO2.C5H7N3S.C4H8N2.CH4.2ClH/c2*1-27(18-15-4-5-21-17(15)22-10-23-18)14-6-12-8-28(9-13(12)7-14)20(29)25-19-24-16(26-30-19)11-2-3-11;1-19(11-4-9-6-15-7-10(9)5-11)14-12-2-3-16-13(12)17-8-18-14;16-12(17-10-4-2-1-3-5-10)8-11-14-13(15-18-11)9-6-7-9;8-7(9)10-6-4-2-1-3-5-6;6-5-7-4(8-9-5)3-1-2-3;5-4(6)3-1-2-3;;;/h2*4-5,10-14H,2-3,6-9H2,1H3,(H,21,22,23)(H,24,25,26,29);2-3,8-11,15H,4-7H2,1H3,(H,16,17,18);1-5,9H,6-8H2;1-5H;3H,1-2H2,(H2,6,7,8);3H,1-2H2,(H3,5,6);1H4;2*1H/t2*12-,13+,14?;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((3aS,6aR)-N-(3-cyclopropyl-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);cyclopropanecarboximidamide;3-cyclopropyl-1,2,4-thiadiazol-5-amine;methane;phenyl carbonochloridate;phenyl 2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)acetate;dihydrochloride?

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((3aS,6aR)-N-(3-cyclopropyl-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);cyclopropanecarboximidamide;3-cyclopropyl-1,2,4-thiadiazol-5-amine;methane;phenyl carbonochloridate;phenyl 2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)acetate;dihydrochloride has a molecular weight of 1837.58 g/mol, XLogP of 15.32, 17 rotatable bonds, 9 hydrogen bond donors, and 30 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((3aS,6aR)-N-(3-cyclopropyl-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);cyclopropanecarboximidamide;3-cyclopropyl-1,2,4-thiadiazol-5-amine;methane;phenyl carbonochloridate;phenyl 2-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)acetate;dihydrochloride is sourced from PubChem (CID 161447745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).