tert-butyl (3R)-3-[4-amino-6-chloro-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate;6-chloro-5-[4-(3-fluorophenoxy)phenyl]-7-[(3R)-pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid;[4-(3-fluorophenoxy)phenyl]boronic acid;methane;2,2,2-trifluoroacetaldehyde;hydrochloride

C114H123BCl3F7IN21O15 — CID 160870685

About tert-butyl (3R)-3-[4-amino-6-chloro-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate;6-chloro-5-[4-(3-fluorophenoxy)phenyl]-7-[(3R)-pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid;[4-(3-fluorophenoxy)phenyl]boronic acid;methane;2,2,2-trifluoroacetaldehyde;hydrochloride

tert-butyl (3R)-3-[4-amino-6-chloro-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate;6-chloro-5-[4-(3-fluorophenoxy)phenyl]-7-[(3R)-pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid;[4-(3-fluorophenoxy)phenyl]boronic acid;methane;2,2,2-trifluoroacetaldehyde;hydrochloride (PubChem CID 160870685) has the molecular formula C114H123BCl3F7IN21O15 and a molecular weight of 2404.43 g/mol. Its IUPAC name is tert-butyl (3R)-3-[4-amino-6-chloro-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate;6-chloro-5-[4-(3-fluorophenoxy)phenyl]-7-[(3R)-pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid;[4-(3-fluorophenoxy)phenyl]boronic acid;methane;2,2,2-trifluoroacetaldehyde;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[4-amino-6-chloro-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate;6-chloro-5-[4-(3-fluorophenoxy)phenyl]-7-[(3R)-pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid;[4-(3-fluorophenoxy)phenyl]boronic acid;methane;2,2,2-trifluoroacetaldehyde;hydrochloride
• PubChem CID: 160870685
• Molecular Formula: C114H123BCl3F7IN21O15
• Molecular Weight: 2404.43 g/mol
• Exact Mass: 2401.76
• IUPAC Name: tert-butyl (3R)-3-[4-amino-6-chloro-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate;6-chloro-5-[4-(3-fluorophenoxy)phenyl]-7-[(3R)-pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid;[4-(3-fluorophenoxy)phenyl]boronic acid;methane;2,2,2-trifluoroacetaldehyde;hydrochloride
• SMILES: C.CC(C)(C)OC(=O)N1CC[C@@H](n2c(Cl)c(-c3ccc(Oc4cccc(F)c4)cc3)c3c(N)ncnc32)C1.CC(C)(C)OC(=O)N1CC[C@@H](n2cc(-c3ccc(Oc4cccc(F)c4)cc3)c3c(N)ncnc32)C1.CC(C)(C)OC(=O)N1CC[C@@H](n2cc(I)c3c(N)ncnc32)C1.CN(C/C=C/C(=O)O)C1CC1.Cl.Nc1ncnc2c1c(-c1ccc(Oc3cccc(F)c3)cc1)c(Cl)n2[C@@H]1CCNC1.O=CC(F)(F)F.OB(O)c1ccc(Oc2cccc(F)c2)cc1
• InChI: InChI=1S/C27H27ClFN5O3.C27H28FN5O3.C22H19ClFN5O.C15H20IN5O2.C12H10BFO3.C8H13NO2.C2HF3O.CH4.ClH/c1-27(2,3)37-26(35)33-12-11-18(14-33)34-23(28)21(22-24(30)31-15-32-25(22)34)16-7-9-19(10-8-16)36-20-6-4-5-17(29)13-20;1-27(2,3)36-26(34)32-12-11-19(14-32)33-15-22(23-24(29)30-16-31-25(23)33)17-7-9-20(10-8-17)35-21-6-4-5-18(28)13-21;23-20-18(13-4-6-16(7-5-13)30-17-3-1-2-14(24)10-17)19-21(25)27-12-28-22(19)29(20)15-8-9-26-11-15;1-15(2,3)23-14(22)20-5-4-9(6-20)21-7-10(16)11-12(17)18-8-19-13(11)21;14-10-2-1-3-12(8-10)17-11-6-4-9(5-7-11)13(15)16;1-9(7-4-5-7)6-2-3-8(10)11;3-2(4,5)1-6;;/h4-10,13,15,18H,11-12,14H2,1-3H3,(H2,30,31,32);4-10,13,15-16,19H,11-12,14H2,1-3H3,(H2,29,30,31);1-7,10,12,15,26H,8-9,11H2,(H2,25,27,28);7-9H,4-6H2,1-3H3,(H2,17,18,19);1-8,15-16H;2-3,7H,4-6H2,1H3,(H,10,11);1H;1H4;1H/b;;;;;3-2+;;;/t18-;19-;15-;9-;;;;;/m1111...../s1
• InChIKey: FNNXBGBADAFSKM-BZSIGIFUSA-N
• XLogP: 23.67
• TPSA: 462.56 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 32
• Rotatable Bonds: 20
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2404.43
LogP ≤ 5	23.67
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[4-amino-6-chloro-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate;6-chloro-5-[4-(3-fluorophenoxy)phenyl]-7-[(3R)-pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid;[4-(3-fluorophenoxy)phenyl]boronic acid;methane;2,2,2-trifluoroacetaldehyde;hydrochloride?

The IUPAC name of tert-butyl (3R)-3-[4-amino-6-chloro-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate;6-chloro-5-[4-(3-fluorophenoxy)phenyl]-7-[(3R)-pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid;[4-(3-fluorophenoxy)phenyl]boronic acid;methane;2,2,2-trifluoroacetaldehyde;hydrochloride (CID 160870685) is tert-butyl (3R)-3-[4-amino-6-chloro-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate;6-chloro-5-[4-(3-fluorophenoxy)phenyl]-7-[(3R)-pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid;[4-(3-fluorophenoxy)phenyl]boronic acid;methane;2,2,2-trifluoroacetaldehyde;hydrochloride.

What is the SMILES notation for tert-butyl (3R)-3-[4-amino-6-chloro-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate;6-chloro-5-[4-(3-fluorophenoxy)phenyl]-7-[(3R)-pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid;[4-(3-fluorophenoxy)phenyl]boronic acid;methane;2,2,2-trifluoroacetaldehyde;hydrochloride?

The canonical SMILES for tert-butyl (3R)-3-[4-amino-6-chloro-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate;6-chloro-5-[4-(3-fluorophenoxy)phenyl]-7-[(3R)-pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid;[4-(3-fluorophenoxy)phenyl]boronic acid;methane;2,2,2-trifluoroacetaldehyde;hydrochloride is C.CC(C)(C)OC(=O)N1CC[C@@H](n2c(Cl)c(-c3ccc(Oc4cccc(F)c4)cc3)c3c(N)ncnc32)C1.CC(C)(C)OC(=O)N1CC[C@@H](n2cc(-c3ccc(Oc4cccc(F)c4)cc3)c3c(N)ncnc32)C1.CC(C)(C)OC(=O)N1CC[C@@H](n2cc(I)c3c(N)ncnc32)C1.CN(C/C=C/C(=O)O)C1CC1.Cl.Nc1ncnc2c1c(-c1ccc(Oc3cccc(F)c3)cc1)c(Cl)n2[C@@H]1CCNC1.O=CC(F)(F)F.OB(O)c1ccc(Oc2cccc(F)c2)cc1.

What is the InChIKey of tert-butyl (3R)-3-[4-amino-6-chloro-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate;6-chloro-5-[4-(3-fluorophenoxy)phenyl]-7-[(3R)-pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid;[4-(3-fluorophenoxy)phenyl]boronic acid;methane;2,2,2-trifluoroacetaldehyde;hydrochloride?

The InChIKey is FNNXBGBADAFSKM-BZSIGIFUSA-N. The full InChI is InChI=1S/C27H27ClFN5O3.C27H28FN5O3.C22H19ClFN5O.C15H20IN5O2.C12H10BFO3.C8H13NO2.C2HF3O.CH4.ClH/c1-27(2,3)37-26(35)33-12-11-18(14-33)34-23(28)21(22-24(30)31-15-32-25(22)34)16-7-9-19(10-8-16)36-20-6-4-5-17(29)13-20;1-27(2,3)36-26(34)32-12-11-19(14-32)33-15-22(23-24(29)30-16-31-25(23)33)17-7-9-20(10-8-17)35-21-6-4-5-18(28)13-21;23-20-18(13-4-6-16(7-5-13)30-17-3-1-2-14(24)10-17)19-21(25)27-12-28-22(19)29(20)15-8-9-26-11-15;1-15(2,3)23-14(22)20-5-4-9(6-20)21-7-10(16)11-12(17)18-8-19-13(11)21;14-10-2-1-3-12(8-10)17-11-6-4-9(5-7-11)13(15)16;1-9(7-4-5-7)6-2-3-8(10)11;3-2(4,5)1-6;;/h4-10,13,15,18H,11-12,14H2,1-3H3,(H2,30,31,32);4-10,13,15-16,19H,11-12,14H2,1-3H3,(H2,29,30,31);1-7,10,12,15,26H,8-9,11H2,(H2,25,27,28);7-9H,4-6H2,1-3H3,(H2,17,18,19);1-8,15-16H;2-3,7H,4-6H2,1H3,(H,10,11);1H;1H4;1H/b;;;;;3-2+;;;/t18-;19-;15-;9-;;;;;/m1111...../s1.

What are the key properties of tert-butyl (3R)-3-[4-amino-6-chloro-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate;6-chloro-5-[4-(3-fluorophenoxy)phenyl]-7-[(3R)-pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid;[4-(3-fluorophenoxy)phenyl]boronic acid;methane;2,2,2-trifluoroacetaldehyde;hydrochloride?

tert-butyl (3R)-3-[4-amino-6-chloro-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate;6-chloro-5-[4-(3-fluorophenoxy)phenyl]-7-[(3R)-pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid;[4-(3-fluorophenoxy)phenyl]boronic acid;methane;2,2,2-trifluoroacetaldehyde;hydrochloride has a molecular weight of 2404.43 g/mol, XLogP of 23.67, 20 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[4-amino-6-chloro-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidine-1-carboxylate;6-chloro-5-[4-(3-fluorophenoxy)phenyl]-7-[(3R)-pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid;[4-(3-fluorophenoxy)phenyl]boronic acid;methane;2,2,2-trifluoroacetaldehyde;hydrochloride is sourced from PubChem (CID 160870685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).