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;N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-[5-[(3S)-3-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide;(3S)-3-fluoropyrrolidine;5-[(3S)-3-fluoropyrrolidin-1-yl]-4-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine

C91H112Br2Cl2F4N32O6S3 — CID 161366429

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;N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-[5-[(3S)-3-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide;(3S)-3-fluoropyrrolidine;5-[(3S)-3-fluoropyrrolidin-1-yl]-4-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine

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;N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-[5-[(3S)-3-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide;(3S)-3-fluoropyrrolidine;5-[(3S)-3-fluoropyrrolidin-1-yl]-4-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 161366429) has the molecular formula C91H112Br2Cl2F4N32O6S3 and a molecular weight of 2153.02 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;N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-[5-[(3S)-3-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide;(3S)-3-fluoropyrrolidine;5-[(3S)-3-fluoropyrrolidin-1-yl]-4-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine.

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;N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-[5-[(3S)-3-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide;(3S)-3-fluoropyrrolidine;5-[(3S)-3-fluoropyrrolidin-1-yl]-4-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine
• PubChem CID: 161366429
• Molecular Formula: C91H112Br2Cl2F4N32O6S3
• Molecular Weight: 2153.02 g/mol
• Exact Mass: 2148.63
• 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;N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-[5-[(3S)-3-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide;(3S)-3-fluoropyrrolidine;5-[(3S)-3-fluoropyrrolidin-1-yl]-4-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine
• SMILES: 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(CC(=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(N4CCCCC4)c23)C1.F[C@H]1CCNC1
• InChI: InChI=1S/C26H30FN9O2S3.C19H27FN6O2.C15H20BrN5O2.C15H20FN5.C6H3BrClN3.C6H4ClN3.C4H8FN/c1-2-21-31-32-26(40-21)33-41(37,38)19-5-3-17(4-6-19)13-22(39)34-9-11-35(12-10-34)25-23-20(36-8-7-18(27)15-36)14-28-24(23)29-16-30-25;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;16-11-4-7-21(9-11)12-8-17-14-13(12)15(19-10-18-14)20-5-2-1-3-6-20;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/h3-6,14,16,18H,2,7-13,15H2,1H3,(H,32,33)(H,28,29,30);10,12-13H,4-9,11H2,1-3H3,(H,21,22,23);8-9H,4-7H2,1-3H3,(H,17,18,19);8,10-11H,1-7,9H2,(H,17,18,19);1-2H,(H,9,10,11);1-3H,(H,8,9,10);4,6H,1-3H2/t18-;13-;;11-;;;4-/m00.0..0/s1
• InChIKey: VPWJANZQLUOJDY-BCXSZXKMSA-N
• XLogP: 15.55
• TPSA: 418.40 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 30
• Rotatable Bonds: 13
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2153.02
LogP ≤ 5	15.55
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	30

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;N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-[5-[(3S)-3-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide;(3S)-3-fluoropyrrolidine;5-[(3S)-3-fluoropyrrolidin-1-yl]-4-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine?

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;N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-[5-[(3S)-3-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide;(3S)-3-fluoropyrrolidine;5-[(3S)-3-fluoropyrrolidin-1-yl]-4-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine (CID 161366429) 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;N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-[5-[(3S)-3-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide;(3S)-3-fluoropyrrolidine;5-[(3S)-3-fluoropyrrolidin-1-yl]-4-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine.

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;N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-[5-[(3S)-3-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide;(3S)-3-fluoropyrrolidine;5-[(3S)-3-fluoropyrrolidin-1-yl]-4-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine?

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;N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-[5-[(3S)-3-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide;(3S)-3-fluoropyrrolidine;5-[(3S)-3-fluoropyrrolidin-1-yl]-4-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine is 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(CC(=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(N4CCCCC4)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;N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-[5-[(3S)-3-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide;(3S)-3-fluoropyrrolidine;5-[(3S)-3-fluoropyrrolidin-1-yl]-4-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine?

The InChIKey is VPWJANZQLUOJDY-BCXSZXKMSA-N. The full InChI is InChI=1S/C26H30FN9O2S3.C19H27FN6O2.C15H20BrN5O2.C15H20FN5.C6H3BrClN3.C6H4ClN3.C4H8FN/c1-2-21-31-32-26(40-21)33-41(37,38)19-5-3-17(4-6-19)13-22(39)34-9-11-35(12-10-34)25-23-20(36-8-7-18(27)15-36)14-28-24(23)29-16-30-25;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;16-11-4-7-21(9-11)12-8-17-14-13(12)15(19-10-18-14)20-5-2-1-3-6-20;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/h3-6,14,16,18H,2,7-13,15H2,1H3,(H,32,33)(H,28,29,30);10,12-13H,4-9,11H2,1-3H3,(H,21,22,23);8-9H,4-7H2,1-3H3,(H,17,18,19);8,10-11H,1-7,9H2,(H,17,18,19);1-2H,(H,9,10,11);1-3H,(H,8,9,10);4,6H,1-3H2/t18-;13-;;11-;;;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;N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-[5-[(3S)-3-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide;(3S)-3-fluoropyrrolidine;5-[(3S)-3-fluoropyrrolidin-1-yl]-4-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine?

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;N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-[5-[(3S)-3-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide;(3S)-3-fluoropyrrolidine;5-[(3S)-3-fluoropyrrolidin-1-yl]-4-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 2153.02 g/mol, XLogP of 15.55, 13 rotatable bonds, 8 hydrogen bond donors, and 30 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;N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-[5-[(3S)-3-fluoropyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide;(3S)-3-fluoropyrrolidine;5-[(3S)-3-fluoropyrrolidin-1-yl]-4-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 161366429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).