tert-butyl (3R)-3-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-[(4-methoxyphenyl)methylamino]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;methane;(4-methoxyphenyl)methanamine;(4-phenoxyphenyl)boronic acid

C113H128BCl3I2N18O16 — CID 159582876

About tert-butyl (3R)-3-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-[(4-methoxyphenyl)methylamino]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;methane;(4-methoxyphenyl)methanamine;(4-phenoxyphenyl)boronic acid

tert-butyl (3R)-3-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-[(4-methoxyphenyl)methylamino]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;methane;(4-methoxyphenyl)methanamine;(4-phenoxyphenyl)boronic acid (PubChem CID 159582876) has the molecular formula C113H128BCl3I2N18O16 and a molecular weight of 2365.36 g/mol. Its IUPAC name is tert-butyl (3R)-3-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-[(4-methoxyphenyl)methylamino]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;methane;(4-methoxyphenyl)methanamine;(4-phenoxyphenyl)boronic acid.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-[(4-methoxyphenyl)methylamino]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;methane;(4-methoxyphenyl)methanamine;(4-phenoxyphenyl)boronic acid
• PubChem CID: 159582876
• Molecular Formula: C113H128BCl3I2N18O16
• Molecular Weight: 2365.36 g/mol
• Exact Mass: 2362.70
• IUPAC Name: tert-butyl (3R)-3-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-[(4-methoxyphenyl)methylamino]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;methane;(4-methoxyphenyl)methanamine;(4-phenoxyphenyl)boronic acid
• SMILES: C.CC(C)(C)OC(=O)N1CC[C@@H](n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(Cl)ncnc32)C1.CC(C)(C)OC(=O)N1CC[C@@H](n2cc(I)c3c(Cl)ncnc32)C1.CC(C)(C)OC(=O)N1CC[C@H](O)C1.COc1ccc(CN)cc1.COc1ccc(CNc2ncnc3c2c(-c2ccc(Oc4ccccc4)cc2)cn3[C@@H]2CCN(C(=O)OC(C)(C)C)C2)cc1.Clc1ncnc2[nH]cc(I)c12.OB(O)c1ccc(Oc2ccccc2)cc1
• InChI: InChI=1S/C35H37N5O4.C27H27ClN4O3.C15H18ClIN4O2.C12H11BO3.C9H17NO3.C8H11NO.C6H3ClIN3.CH4/c1-35(2,3)44-34(41)39-19-18-26(21-39)40-22-30(25-12-16-29(17-13-25)43-28-8-6-5-7-9-28)31-32(37-23-38-33(31)40)36-20-24-10-14-27(42-4)15-11-24;1-27(2,3)35-26(33)31-14-13-19(15-31)32-16-22(23-24(28)29-17-30-25(23)32)18-9-11-21(12-10-18)34-20-7-5-4-6-8-20;1-15(2,3)23-14(22)20-5-4-9(6-20)21-7-10(17)11-12(16)18-8-19-13(11)21;14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11;1-9(2,3)13-8(12)10-5-4-7(11)6-10;1-10-8-4-2-7(6-9)3-5-8;7-5-4-3(8)1-9-6(4)11-2-10-5;/h5-17,22-23,26H,18-21H2,1-4H3,(H,36,37,38);4-12,16-17,19H,13-15H2,1-3H3;7-9H,4-6H2,1-3H3;1-9,14-15H;7,11H,4-6H2,1-3H3;2-5H,6,9H2,1H3;1-2H,(H,9,10,11);1H4/t26-;19-;9-;;7-;;;/m111.0.../s1
• InChIKey: MJFVPLFXEABBJZ-YCOAYQEXSA-N
• XLogP: 24.44
• TPSA: 396.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 29
• Rotatable Bonds: 18
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2365.36
LogP ≤ 5	24.44
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-[(4-methoxyphenyl)methylamino]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;methane;(4-methoxyphenyl)methanamine;(4-phenoxyphenyl)boronic acid?

The IUPAC name of tert-butyl (3R)-3-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-[(4-methoxyphenyl)methylamino]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;methane;(4-methoxyphenyl)methanamine;(4-phenoxyphenyl)boronic acid (CID 159582876) is tert-butyl (3R)-3-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-[(4-methoxyphenyl)methylamino]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;methane;(4-methoxyphenyl)methanamine;(4-phenoxyphenyl)boronic acid.

What is the SMILES notation for tert-butyl (3R)-3-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-[(4-methoxyphenyl)methylamino]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;methane;(4-methoxyphenyl)methanamine;(4-phenoxyphenyl)boronic acid?

The canonical SMILES for tert-butyl (3R)-3-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-[(4-methoxyphenyl)methylamino]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;methane;(4-methoxyphenyl)methanamine;(4-phenoxyphenyl)boronic acid is C.CC(C)(C)OC(=O)N1CC[C@@H](n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(Cl)ncnc32)C1.CC(C)(C)OC(=O)N1CC[C@@H](n2cc(I)c3c(Cl)ncnc32)C1.CC(C)(C)OC(=O)N1CC[C@H](O)C1.COc1ccc(CN)cc1.COc1ccc(CNc2ncnc3c2c(-c2ccc(Oc4ccccc4)cc2)cn3[C@@H]2CCN(C(=O)OC(C)(C)C)C2)cc1.Clc1ncnc2[nH]cc(I)c12.OB(O)c1ccc(Oc2ccccc2)cc1.

What is the InChIKey of tert-butyl (3R)-3-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-[(4-methoxyphenyl)methylamino]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;methane;(4-methoxyphenyl)methanamine;(4-phenoxyphenyl)boronic acid?

The InChIKey is MJFVPLFXEABBJZ-YCOAYQEXSA-N. The full InChI is InChI=1S/C35H37N5O4.C27H27ClN4O3.C15H18ClIN4O2.C12H11BO3.C9H17NO3.C8H11NO.C6H3ClIN3.CH4/c1-35(2,3)44-34(41)39-19-18-26(21-39)40-22-30(25-12-16-29(17-13-25)43-28-8-6-5-7-9-28)31-32(37-23-38-33(31)40)36-20-24-10-14-27(42-4)15-11-24;1-27(2,3)35-26(33)31-14-13-19(15-31)32-16-22(23-24(28)29-17-30-25(23)32)18-9-11-21(12-10-18)34-20-7-5-4-6-8-20;1-15(2,3)23-14(22)20-5-4-9(6-20)21-7-10(17)11-12(16)18-8-19-13(11)21;14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11;1-9(2,3)13-8(12)10-5-4-7(11)6-10;1-10-8-4-2-7(6-9)3-5-8;7-5-4-3(8)1-9-6(4)11-2-10-5;/h5-17,22-23,26H,18-21H2,1-4H3,(H,36,37,38);4-12,16-17,19H,13-15H2,1-3H3;7-9H,4-6H2,1-3H3;1-9,14-15H;7,11H,4-6H2,1-3H3;2-5H,6,9H2,1H3;1-2H,(H,9,10,11);1H4/t26-;19-;9-;;7-;;;/m111.0.../s1.

What are the key properties of tert-butyl (3R)-3-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-[(4-methoxyphenyl)methylamino]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;methane;(4-methoxyphenyl)methanamine;(4-phenoxyphenyl)boronic acid?

tert-butyl (3R)-3-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-[(4-methoxyphenyl)methylamino]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;methane;(4-methoxyphenyl)methanamine;(4-phenoxyphenyl)boronic acid has a molecular weight of 2365.36 g/mol, XLogP of 24.44, 18 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-[(4-methoxyphenyl)methylamino]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;methane;(4-methoxyphenyl)methanamine;(4-phenoxyphenyl)boronic acid is sourced from PubChem (CID 159582876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).