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-methoxy-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;3-methoxy-1,2,4-thiadiazol-5-amine;phenyl carbonochloridate;phenyl 2-(3-methoxy-1,2,4-thiadiazol-5-yl)acetate;hydrochloride

C73H92Cl2N26O10S4 — CID 159081118

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-methoxy-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;3-methoxy-1,2,4-thiadiazol-5-amine;phenyl carbonochloridate;phenyl 2-(3-methoxy-1,2,4-thiadiazol-5-yl)acetate;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-methoxy-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;3-methoxy-1,2,4-thiadiazol-5-amine;phenyl carbonochloridate;phenyl 2-(3-methoxy-1,2,4-thiadiazol-5-yl)acetate;hydrochloride (PubChem CID 159081118) has the molecular formula C73H92Cl2N26O10S4 and a molecular weight of 1692.88 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-methoxy-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;3-methoxy-1,2,4-thiadiazol-5-amine;phenyl carbonochloridate;phenyl 2-(3-methoxy-1,2,4-thiadiazol-5-yl)acetate;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-methoxy-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;3-methoxy-1,2,4-thiadiazol-5-amine;phenyl carbonochloridate;phenyl 2-(3-methoxy-1,2,4-thiadiazol-5-yl)acetate;hydrochloride
• PubChem CID: 159081118
• Molecular Formula: C73H92Cl2N26O10S4
• Molecular Weight: 1692.88 g/mol
• Exact Mass: 1690.57
• 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-methoxy-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;3-methoxy-1,2,4-thiadiazol-5-amine;phenyl carbonochloridate;phenyl 2-(3-methoxy-1,2,4-thiadiazol-5-yl)acetate;hydrochloride
• SMILES: C.C.CN(c1ncnc2[nH]ccc12)C1C[C@H]2CNC[C@H]2C1.COc1nsc(CC(=O)Oc2ccccc2)n1.COc1nsc(N)n1.COc1nsc(NC(=O)N2C[C@H]3CC(N(C)c4ncnc5[nH]ccc45)C[C@H]3C2)n1.COc1nsc(NC(=O)N2C[C@H]3CC(N(C)c4ncnc5[nH]ccc45)C[C@H]3C2)n1.Cl.O=C(Cl)Oc1ccccc1
• InChI: InChI=1S/2C18H22N8O2S.C14H19N5.C11H10N2O3S.C7H5ClO2.C3H5N3OS.2CH4.ClH/c2*1-25(15-13-3-4-19-14(13)20-9-21-15)12-5-10-7-26(8-11(10)6-12)18(27)23-17-22-16(28-2)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;1-15-11-12-9(17-13-11)7-10(14)16-8-5-3-2-4-6-8;8-7(9)10-6-4-2-1-3-5-6;1-7-3-5-2(4)8-6-3;;;/h2*3-4,9-12H,5-8H2,1-2H3,(H,19,20,21)(H,22,23,24,27);2-3,8-11,15H,4-7H2,1H3,(H,16,17,18);2-6H,7H2,1H3;1-5H;1H3,(H2,4,5,6);2*1H4;1H/t2*10-,11+,12?;9-,10+,11?
• InChIKey: LVVONMILCYQXBQ-KDYIBCRESA-N
• XLogP: 11.73
• TPSA: 429.80 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 33
• Rotatable Bonds: 16
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1692.88
LogP ≤ 5	11.73
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	33

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-[(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-methoxy-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;3-methoxy-1,2,4-thiadiazol-5-amine;phenyl carbonochloridate;phenyl 2-(3-methoxy-1,2,4-thiadiazol-5-yl)acetate;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-methoxy-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;3-methoxy-1,2,4-thiadiazol-5-amine;phenyl carbonochloridate;phenyl 2-(3-methoxy-1,2,4-thiadiazol-5-yl)acetate;hydrochloride (CID 159081118) 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-methoxy-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;3-methoxy-1,2,4-thiadiazol-5-amine;phenyl carbonochloridate;phenyl 2-(3-methoxy-1,2,4-thiadiazol-5-yl)acetate;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-methoxy-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;3-methoxy-1,2,4-thiadiazol-5-amine;phenyl carbonochloridate;phenyl 2-(3-methoxy-1,2,4-thiadiazol-5-yl)acetate;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-methoxy-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;3-methoxy-1,2,4-thiadiazol-5-amine;phenyl carbonochloridate;phenyl 2-(3-methoxy-1,2,4-thiadiazol-5-yl)acetate;hydrochloride is C.C.CN(c1ncnc2[nH]ccc12)C1C[C@H]2CNC[C@H]2C1.COc1nsc(CC(=O)Oc2ccccc2)n1.COc1nsc(N)n1.COc1nsc(NC(=O)N2C[C@H]3CC(N(C)c4ncnc5[nH]ccc45)C[C@H]3C2)n1.COc1nsc(NC(=O)N2C[C@H]3CC(N(C)c4ncnc5[nH]ccc45)C[C@H]3C2)n1.Cl.O=C(Cl)Oc1ccccc1.

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-methoxy-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;3-methoxy-1,2,4-thiadiazol-5-amine;phenyl carbonochloridate;phenyl 2-(3-methoxy-1,2,4-thiadiazol-5-yl)acetate;hydrochloride?

The InChIKey is LVVONMILCYQXBQ-KDYIBCRESA-N. The full InChI is InChI=1S/2C18H22N8O2S.C14H19N5.C11H10N2O3S.C7H5ClO2.C3H5N3OS.2CH4.ClH/c2*1-25(15-13-3-4-19-14(13)20-9-21-15)12-5-10-7-26(8-11(10)6-12)18(27)23-17-22-16(28-2)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;1-15-11-12-9(17-13-11)7-10(14)16-8-5-3-2-4-6-8;8-7(9)10-6-4-2-1-3-5-6;1-7-3-5-2(4)8-6-3;;;/h2*3-4,9-12H,5-8H2,1-2H3,(H,19,20,21)(H,22,23,24,27);2-3,8-11,15H,4-7H2,1H3,(H,16,17,18);2-6H,7H2,1H3;1-5H;1H3,(H2,4,5,6);2*1H4;1H/t2*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-methoxy-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;3-methoxy-1,2,4-thiadiazol-5-amine;phenyl carbonochloridate;phenyl 2-(3-methoxy-1,2,4-thiadiazol-5-yl)acetate;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-methoxy-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;3-methoxy-1,2,4-thiadiazol-5-amine;phenyl carbonochloridate;phenyl 2-(3-methoxy-1,2,4-thiadiazol-5-yl)acetate;hydrochloride has a molecular weight of 1692.88 g/mol, XLogP of 11.73, 16 rotatable bonds, 7 hydrogen bond donors, and 33 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-methoxy-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;3-methoxy-1,2,4-thiadiazol-5-amine;phenyl carbonochloridate;phenyl 2-(3-methoxy-1,2,4-thiadiazol-5-yl)acetate;hydrochloride is sourced from PubChem (CID 159081118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).