5-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;tert-butyl 4-(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[5-[(3S)-3-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;ethane;N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-[(3S)-3-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide;(3S)-3-fluoropyrrolidine;5-[(3S)-3-fluoropyrrolidin-1-yl]-4-piperazin-1-yl-7H-pyrrolo[2,3-d]pyrimidine;methane

C92H120Br2Cl2F4N34O6S3 — CID 159168193

About 5-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;tert-butyl 4-(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[5-[(3S)-3-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;ethane;N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-[(3S)-3-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide;(3S)-3-fluoropyrrolidine;5-[(3S)-3-fluoropyrrolidin-1-yl]-4-piperazin-1-yl-7H-pyrrolo[2,3-d]pyrimidine;methane

5-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;tert-butyl 4-(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[5-[(3S)-3-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;ethane;N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-[(3S)-3-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide;(3S)-3-fluoropyrrolidine;5-[(3S)-3-fluoropyrrolidin-1-yl]-4-piperazin-1-yl-7H-pyrrolo[2,3-d]pyrimidine;methane (PubChem CID 159168193) has the molecular formula C92H120Br2Cl2F4N34O6S3 and a molecular weight of 2201.11 g/mol. Its IUPAC name is 5-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;tert-butyl 4-(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[5-[(3S)-3-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;ethane;N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-[(3S)-3-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide;(3S)-3-fluoropyrrolidine;5-[(3S)-3-fluoropyrrolidin-1-yl]-4-piperazin-1-yl-7H-pyrrolo[2,3-d]pyrimidine;methane.

Molecular Properties

• Compound Name: 5-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;tert-butyl 4-(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[5-[(3S)-3-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;ethane;N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-[(3S)-3-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide;(3S)-3-fluoropyrrolidine;5-[(3S)-3-fluoropyrrolidin-1-yl]-4-piperazin-1-yl-7H-pyrrolo[2,3-d]pyrimidine;methane
• PubChem CID: 159168193
• Molecular Formula: C92H120Br2Cl2F4N34O6S3
• Molecular Weight: 2201.11 g/mol
• Exact Mass: 2196.70
• IUPAC Name: 5-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;tert-butyl 4-(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[5-[(3S)-3-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;ethane;N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-[(3S)-3-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide;(3S)-3-fluoropyrrolidine;5-[(3S)-3-fluoropyrrolidin-1-yl]-4-piperazin-1-yl-7H-pyrrolo[2,3-d]pyrimidine;methane
• SMILES: C.CC.CC(C)(C)OC(=O)N1CCN(c2ncnc3[nH]cc(Br)c23)CC1.CC(C)(C)OC(=O)N1CCN(c2ncnc3[nH]cc(N4CC[C@H](F)C4)c23)CC1.CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)N3CCN(c4ncnc5[nH]cc(N6CC[C@H](F)C6)c45)CC3)cc2)s1.Clc1ncnc2[nH]cc(Br)c12.Clc1ncnc2[nH]ccc12.F[C@H]1CCN(c2c[nH]c3ncnc(N4CCNCC4)c23)C1.F[C@H]1CCNC1
• InChI: InChI=1S/C25H29FN10O2S3.C19H27FN6O2.C15H20BrN5O2.C14H19FN6.C6H3BrClN3.C6H4ClN3.C4H8FN.C2H6.CH4/c1-2-20-31-32-24(40-20)33-41(37,38)18-5-3-17(4-6-18)30-25(39)35-11-9-34(10-12-35)23-21-19(36-8-7-16(26)14-36)13-27-22(21)28-15-29-23;1-19(2,3)28-18(27)25-8-6-24(7-9-25)17-15-14(26-5-4-13(20)11-26)10-21-16(15)22-12-23-17;1-15(2,3)23-14(22)21-6-4-20(5-7-21)13-11-10(16)8-17-12(11)18-9-19-13;15-10-1-4-21(8-10)11-7-17-13-12(11)14(19-9-18-13)20-5-2-16-3-6-20;7-3-1-9-6-4(3)5(8)10-2-11-6;7-5-4-1-2-8-6(4)10-3-9-5;5-4-1-2-6-3-4;1-2;/h3-6,13,15-16H,2,7-12,14H2,1H3,(H,30,39)(H,32,33)(H,27,28,29);10,12-13H,4-9,11H2,1-3H3,(H,21,22,23);8-9H,4-7H2,1-3H3,(H,17,18,19);7,9-10,16H,1-6,8H2,(H,17,18,19);1-2H,(H,9,10,11);1-3H,(H,8,9,10);4,6H,1-3H2;1-2H3;1H4/t16-;13-;;10-;;;4-;;/m00.0..0../s1
• InChIKey: KLIOEGFPNRTLBI-DJDZBNAZSA-N
• XLogP: 15.46
• TPSA: 442.46 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 31
• Rotatable Bonds: 12
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2201.11
LogP ≤ 5	15.46
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;tert-butyl 4-(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[5-[(3S)-3-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;ethane;N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-[(3S)-3-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide;(3S)-3-fluoropyrrolidine;5-[(3S)-3-fluoropyrrolidin-1-yl]-4-piperazin-1-yl-7H-pyrrolo[2,3-d]pyrimidine;methane?

The IUPAC name of 5-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;tert-butyl 4-(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[5-[(3S)-3-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;ethane;N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-[(3S)-3-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide;(3S)-3-fluoropyrrolidine;5-[(3S)-3-fluoropyrrolidin-1-yl]-4-piperazin-1-yl-7H-pyrrolo[2,3-d]pyrimidine;methane (CID 159168193) is 5-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;tert-butyl 4-(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[5-[(3S)-3-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;ethane;N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-[(3S)-3-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide;(3S)-3-fluoropyrrolidine;5-[(3S)-3-fluoropyrrolidin-1-yl]-4-piperazin-1-yl-7H-pyrrolo[2,3-d]pyrimidine;methane.

What is the SMILES notation for 5-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;tert-butyl 4-(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[5-[(3S)-3-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;ethane;N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-[(3S)-3-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide;(3S)-3-fluoropyrrolidine;5-[(3S)-3-fluoropyrrolidin-1-yl]-4-piperazin-1-yl-7H-pyrrolo[2,3-d]pyrimidine;methane?

The canonical SMILES for 5-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;tert-butyl 4-(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[5-[(3S)-3-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;ethane;N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-[(3S)-3-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide;(3S)-3-fluoropyrrolidine;5-[(3S)-3-fluoropyrrolidin-1-yl]-4-piperazin-1-yl-7H-pyrrolo[2,3-d]pyrimidine;methane is C.CC.CC(C)(C)OC(=O)N1CCN(c2ncnc3[nH]cc(Br)c23)CC1.CC(C)(C)OC(=O)N1CCN(c2ncnc3[nH]cc(N4CC[C@H](F)C4)c23)CC1.CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)N3CCN(c4ncnc5[nH]cc(N6CC[C@H](F)C6)c45)CC3)cc2)s1.Clc1ncnc2[nH]cc(Br)c12.Clc1ncnc2[nH]ccc12.F[C@H]1CCN(c2c[nH]c3ncnc(N4CCNCC4)c23)C1.F[C@H]1CCNC1.

What is the InChIKey of 5-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;tert-butyl 4-(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[5-[(3S)-3-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;ethane;N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-[(3S)-3-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide;(3S)-3-fluoropyrrolidine;5-[(3S)-3-fluoropyrrolidin-1-yl]-4-piperazin-1-yl-7H-pyrrolo[2,3-d]pyrimidine;methane?

The InChIKey is KLIOEGFPNRTLBI-DJDZBNAZSA-N. The full InChI is InChI=1S/C25H29FN10O2S3.C19H27FN6O2.C15H20BrN5O2.C14H19FN6.C6H3BrClN3.C6H4ClN3.C4H8FN.C2H6.CH4/c1-2-20-31-32-24(40-20)33-41(37,38)18-5-3-17(4-6-18)30-25(39)35-11-9-34(10-12-35)23-21-19(36-8-7-16(26)14-36)13-27-22(21)28-15-29-23;1-19(2,3)28-18(27)25-8-6-24(7-9-25)17-15-14(26-5-4-13(20)11-26)10-21-16(15)22-12-23-17;1-15(2,3)23-14(22)21-6-4-20(5-7-21)13-11-10(16)8-17-12(11)18-9-19-13;15-10-1-4-21(8-10)11-7-17-13-12(11)14(19-9-18-13)20-5-2-16-3-6-20;7-3-1-9-6-4(3)5(8)10-2-11-6;7-5-4-1-2-8-6(4)10-3-9-5;5-4-1-2-6-3-4;1-2;/h3-6,13,15-16H,2,7-12,14H2,1H3,(H,30,39)(H,32,33)(H,27,28,29);10,12-13H,4-9,11H2,1-3H3,(H,21,22,23);8-9H,4-7H2,1-3H3,(H,17,18,19);7,9-10,16H,1-6,8H2,(H,17,18,19);1-2H,(H,9,10,11);1-3H,(H,8,9,10);4,6H,1-3H2;1-2H3;1H4/t16-;13-;;10-;;;4-;;/m00.0..0../s1.

What are the key properties of 5-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;tert-butyl 4-(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[5-[(3S)-3-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;ethane;N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-[(3S)-3-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide;(3S)-3-fluoropyrrolidine;5-[(3S)-3-fluoropyrrolidin-1-yl]-4-piperazin-1-yl-7H-pyrrolo[2,3-d]pyrimidine;methane?

5-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;tert-butyl 4-(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[5-[(3S)-3-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;ethane;N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-[(3S)-3-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide;(3S)-3-fluoropyrrolidine;5-[(3S)-3-fluoropyrrolidin-1-yl]-4-piperazin-1-yl-7H-pyrrolo[2,3-d]pyrimidine;methane has a molecular weight of 2201.11 g/mol, XLogP of 15.46, 12 rotatable bonds, 10 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;tert-butyl 4-(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[5-[(3S)-3-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;ethane;N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[5-[(3S)-3-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carbothioamide;(3S)-3-fluoropyrrolidine;5-[(3S)-3-fluoropyrrolidin-1-yl]-4-piperazin-1-yl-7H-pyrrolo[2,3-d]pyrimidine;methane is sourced from PubChem (CID 159168193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).