tert-butyl (3aR,5S,6aS)-3a-methyl-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;tert-butyl (3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (3aR,6aS)-5-(methylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (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-carboxylate;tert-butyl (3aR,6aS)-5-methylsulfonyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine

C83H128ClN17O14S — CID 159391708

About tert-butyl (3aR,5S,6aS)-3a-methyl-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;tert-butyl (3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (3aR,6aS)-5-(methylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (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-carboxylate;tert-butyl (3aR,6aS)-5-methylsulfonyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine

tert-butyl (3aR,5S,6aS)-3a-methyl-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;tert-butyl (3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (3aR,6aS)-5-(methylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (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-carboxylate;tert-butyl (3aR,6aS)-5-methylsulfonyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 159391708) has the molecular formula C83H128ClN17O14S and a molecular weight of 1655.56 g/mol. Its IUPAC name is tert-butyl (3aR,5S,6aS)-3a-methyl-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;tert-butyl (3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (3aR,6aS)-5-(methylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (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-carboxylate;tert-butyl (3aR,6aS)-5-methylsulfonyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: tert-butyl (3aR,5S,6aS)-3a-methyl-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;tert-butyl (3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (3aR,6aS)-5-(methylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (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-carboxylate;tert-butyl (3aR,6aS)-5-methylsulfonyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine
• PubChem CID: 159391708
• Molecular Formula: C83H128ClN17O14S
• Molecular Weight: 1655.56 g/mol
• Exact Mass: 1653.92
• IUPAC Name: tert-butyl (3aR,5S,6aS)-3a-methyl-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;tert-butyl (3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (3aR,6aS)-5-(methylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (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-carboxylate;tert-butyl (3aR,6aS)-5-methylsulfonyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine
• SMILES: CC(C)(C)OC(=O)N1C[C@H]2CC(O)C[C@H]2C1.CC(C)(C)OC(=O)N1C[C@H]2CC(OS(C)(=O)=O)C[C@H]2C1.CN(c1ncnc2[nH]ccc12)C1C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C1.CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@]2(C)C1.CNC1C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C1.Clc1ncnc2[nH]ccc12
• InChI: InChI=1S/C20H29N5O2.C19H27N5O2.C13H24N2O2.C13H23NO5S.C12H21NO3.C6H4ClN3/c1-19(2,3)27-18(26)25-10-13-8-14(9-20(13,4)11-25)24(5)17-15-6-7-21-16(15)22-12-23-17;1-19(2,3)26-18(25)24-9-12-7-14(8-13(12)10-24)23(4)17-15-5-6-20-16(15)21-11-22-17;1-13(2,3)17-12(16)15-7-9-5-11(14-4)6-10(9)8-15;1-13(2,3)18-12(15)14-7-9-5-11(6-10(9)8-14)19-20(4,16)17;1-12(2,3)16-11(15)13-6-8-4-10(14)5-9(8)7-13;7-5-4-1-2-8-6(4)10-3-9-5/h6-7,12-14H,8-11H2,1-5H3,(H,21,22,23);5-6,11-14H,7-10H2,1-4H3,(H,20,21,22);9-11,14H,5-8H2,1-4H3;9-11H,5-8H2,1-4H3;8-10,14H,4-7H2,1-3H3;1-3H,(H,8,9,10)/t13-,14+,20+;12-,13+,14?;2*9-,10+,11?;8-,9+,10?;/m1...../s1
• InChIKey: LMESSQBUEKZBGY-JQUYVPBJSA-N
• XLogP: 13.16
• TPSA: 354.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 7
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1655.56
LogP ≤ 5	13.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,5S,6aS)-3a-methyl-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;tert-butyl (3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (3aR,6aS)-5-(methylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (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-carboxylate;tert-butyl (3aR,6aS)-5-methylsulfonyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine?

The IUPAC name of tert-butyl (3aR,5S,6aS)-3a-methyl-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;tert-butyl (3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (3aR,6aS)-5-(methylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (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-carboxylate;tert-butyl (3aR,6aS)-5-methylsulfonyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine (CID 159391708) is tert-butyl (3aR,5S,6aS)-3a-methyl-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;tert-butyl (3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (3aR,6aS)-5-(methylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (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-carboxylate;tert-butyl (3aR,6aS)-5-methylsulfonyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine.

What is the SMILES notation for tert-butyl (3aR,5S,6aS)-3a-methyl-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;tert-butyl (3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (3aR,6aS)-5-(methylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (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-carboxylate;tert-butyl (3aR,6aS)-5-methylsulfonyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine?

The canonical SMILES for tert-butyl (3aR,5S,6aS)-3a-methyl-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;tert-butyl (3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (3aR,6aS)-5-(methylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (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-carboxylate;tert-butyl (3aR,6aS)-5-methylsulfonyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine is CC(C)(C)OC(=O)N1C[C@H]2CC(O)C[C@H]2C1.CC(C)(C)OC(=O)N1C[C@H]2CC(OS(C)(=O)=O)C[C@H]2C1.CN(c1ncnc2[nH]ccc12)C1C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C1.CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@]2(C)C1.CNC1C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C1.Clc1ncnc2[nH]ccc12.

What is the InChIKey of tert-butyl (3aR,5S,6aS)-3a-methyl-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;tert-butyl (3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (3aR,6aS)-5-(methylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (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-carboxylate;tert-butyl (3aR,6aS)-5-methylsulfonyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine?

The InChIKey is LMESSQBUEKZBGY-JQUYVPBJSA-N. The full InChI is InChI=1S/C20H29N5O2.C19H27N5O2.C13H24N2O2.C13H23NO5S.C12H21NO3.C6H4ClN3/c1-19(2,3)27-18(26)25-10-13-8-14(9-20(13,4)11-25)24(5)17-15-6-7-21-16(15)22-12-23-17;1-19(2,3)26-18(25)24-9-12-7-14(8-13(12)10-24)23(4)17-15-5-6-20-16(15)21-11-22-17;1-13(2,3)17-12(16)15-7-9-5-11(14-4)6-10(9)8-15;1-13(2,3)18-12(15)14-7-9-5-11(6-10(9)8-14)19-20(4,16)17;1-12(2,3)16-11(15)13-6-8-4-10(14)5-9(8)7-13;7-5-4-1-2-8-6(4)10-3-9-5/h6-7,12-14H,8-11H2,1-5H3,(H,21,22,23);5-6,11-14H,7-10H2,1-4H3,(H,20,21,22);9-11,14H,5-8H2,1-4H3;9-11H,5-8H2,1-4H3;8-10,14H,4-7H2,1-3H3;1-3H,(H,8,9,10)/t13-,14+,20+;12-,13+,14?;2*9-,10+,11?;8-,9+,10?;/m1...../s1.

What are the key properties of tert-butyl (3aR,5S,6aS)-3a-methyl-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;tert-butyl (3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (3aR,6aS)-5-(methylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (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-carboxylate;tert-butyl (3aR,6aS)-5-methylsulfonyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine?

tert-butyl (3aR,5S,6aS)-3a-methyl-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;tert-butyl (3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (3aR,6aS)-5-(methylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (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-carboxylate;tert-butyl (3aR,6aS)-5-methylsulfonyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 1655.56 g/mol, XLogP of 13.16, 7 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3aR,5S,6aS)-3a-methyl-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate;tert-butyl (3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (3aR,6aS)-5-(methylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;tert-butyl (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-carboxylate;tert-butyl (3aR,6aS)-5-methylsulfonyloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 159391708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).