6-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-(4-bromophenyl)-1,4-thiazinane 1,1-dioxide;4-[4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-1,4-thiazinane 1,1-dioxide;N-[3-[[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-(3-hydroxyphenyl)prop-2-enamide;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,4-thiazinane 1,1-dioxide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C94H110B3Br2Cl2N15O18S4 — CID 158217510

About 6-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-(4-bromophenyl)-1,4-thiazinane 1,1-dioxide;4-[4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-1,4-thiazinane 1,1-dioxide;N-[3-[[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-(3-hydroxyphenyl)prop-2-enamide;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,4-thiazinane 1,1-dioxide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

6-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-(4-bromophenyl)-1,4-thiazinane 1,1-dioxide;4-[4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-1,4-thiazinane 1,1-dioxide;N-[3-[[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-(3-hydroxyphenyl)prop-2-enamide;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,4-thiazinane 1,1-dioxide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 158217510) has the molecular formula C94H110B3Br2Cl2N15O18S4 and a molecular weight of 2129.42 g/mol. Its IUPAC name is 6-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-(4-bromophenyl)-1,4-thiazinane 1,1-dioxide;4-[4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-1,4-thiazinane 1,1-dioxide;N-[3-[[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-(3-hydroxyphenyl)prop-2-enamide;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,4-thiazinane 1,1-dioxide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 6-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-(4-bromophenyl)-1,4-thiazinane 1,1-dioxide;4-[4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-1,4-thiazinane 1,1-dioxide;N-[3-[[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-(3-hydroxyphenyl)prop-2-enamide;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,4-thiazinane 1,1-dioxide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 158217510
• Molecular Formula: C94H110B3Br2Cl2N15O18S4
• Molecular Weight: 2129.42 g/mol
• Exact Mass: 2125.51
• IUPAC Name: 6-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-(4-bromophenyl)-1,4-thiazinane 1,1-dioxide;4-[4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-1,4-thiazinane 1,1-dioxide;N-[3-[[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-(3-hydroxyphenyl)prop-2-enamide;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,4-thiazinane 1,1-dioxide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: C=CC(=O)Nc1cccc(O)c1.C=CC(=O)Nc1cccc(Oc2ncnc3[nH]c(-c4ccc(N5CCS(=O)(=O)CC5)cc4)cc23)c1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc(N3CCS(=O)(=O)CC3)cc2)OC1(C)C.Clc1ncnc2[nH]c(Br)cc12.O=S1(=O)CCN(c2ccc(-c3cc4c(Cl)ncnc4[nH]3)cc2)CC1.O=S1(=O)CCN(c2ccc(Br)cc2)CC1
• InChI: InChI=1S/C25H23N5O4S.C16H24BNO4S.C16H15ClN4O2S.C12H24B2O4.C10H12BrNO2S.C9H9NO2.C6H3BrClN3/c1-2-23(31)28-18-4-3-5-20(14-18)34-25-21-15-22(29-24(21)26-16-27-25)17-6-8-19(9-7-17)30-10-12-35(32,33)13-11-30;1-15(2)16(3,4)22-17(21-15)13-5-7-14(8-6-13)18-9-11-23(19,20)12-10-18;17-15-13-9-14(20-16(13)19-10-18-15)11-1-3-12(4-2-11)21-5-7-24(22,23)8-6-21;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;11-9-1-3-10(4-2-9)12-5-7-15(13,14)8-6-12;1-2-9(12)10-7-4-3-5-8(11)6-7;7-4-1-3-5(8)9-2-10-6(3)11-4/h2-9,14-16H,1,10-13H2,(H,28,31)(H,26,27,29);5-8H,9-12H2,1-4H3;1-4,9-10H,5-8H2,(H,18,19,20);1-8H3;1-4H,5-8H2;2-6,11H,1H2,(H,10,12);1-2H,(H,9,10,11)
• InChIKey: GCVMQLZDOOMYPA-UHFFFAOYSA-N
• XLogP: 15.33
• TPSA: 417.27 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 28
• Rotatable Bonds: 14
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2129.42
LogP ≤ 5	15.33
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-(4-bromophenyl)-1,4-thiazinane 1,1-dioxide;4-[4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-1,4-thiazinane 1,1-dioxide;N-[3-[[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-(3-hydroxyphenyl)prop-2-enamide;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,4-thiazinane 1,1-dioxide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of 6-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-(4-bromophenyl)-1,4-thiazinane 1,1-dioxide;4-[4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-1,4-thiazinane 1,1-dioxide;N-[3-[[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-(3-hydroxyphenyl)prop-2-enamide;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,4-thiazinane 1,1-dioxide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 158217510) is 6-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-(4-bromophenyl)-1,4-thiazinane 1,1-dioxide;4-[4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-1,4-thiazinane 1,1-dioxide;N-[3-[[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-(3-hydroxyphenyl)prop-2-enamide;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,4-thiazinane 1,1-dioxide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for 6-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-(4-bromophenyl)-1,4-thiazinane 1,1-dioxide;4-[4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-1,4-thiazinane 1,1-dioxide;N-[3-[[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-(3-hydroxyphenyl)prop-2-enamide;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,4-thiazinane 1,1-dioxide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for 6-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-(4-bromophenyl)-1,4-thiazinane 1,1-dioxide;4-[4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-1,4-thiazinane 1,1-dioxide;N-[3-[[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-(3-hydroxyphenyl)prop-2-enamide;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,4-thiazinane 1,1-dioxide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is C=CC(=O)Nc1cccc(O)c1.C=CC(=O)Nc1cccc(Oc2ncnc3[nH]c(-c4ccc(N5CCS(=O)(=O)CC5)cc4)cc23)c1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc(N3CCS(=O)(=O)CC3)cc2)OC1(C)C.Clc1ncnc2[nH]c(Br)cc12.O=S1(=O)CCN(c2ccc(-c3cc4c(Cl)ncnc4[nH]3)cc2)CC1.O=S1(=O)CCN(c2ccc(Br)cc2)CC1.

What is the InChIKey of 6-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-(4-bromophenyl)-1,4-thiazinane 1,1-dioxide;4-[4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-1,4-thiazinane 1,1-dioxide;N-[3-[[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-(3-hydroxyphenyl)prop-2-enamide;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,4-thiazinane 1,1-dioxide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is GCVMQLZDOOMYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O4S.C16H24BNO4S.C16H15ClN4O2S.C12H24B2O4.C10H12BrNO2S.C9H9NO2.C6H3BrClN3/c1-2-23(31)28-18-4-3-5-20(14-18)34-25-21-15-22(29-24(21)26-16-27-25)17-6-8-19(9-7-17)30-10-12-35(32,33)13-11-30;1-15(2)16(3,4)22-17(21-15)13-5-7-14(8-6-13)18-9-11-23(19,20)12-10-18;17-15-13-9-14(20-16(13)19-10-18-15)11-1-3-12(4-2-11)21-5-7-24(22,23)8-6-21;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;11-9-1-3-10(4-2-9)12-5-7-15(13,14)8-6-12;1-2-9(12)10-7-4-3-5-8(11)6-7;7-4-1-3-5(8)9-2-10-6(3)11-4/h2-9,14-16H,1,10-13H2,(H,28,31)(H,26,27,29);5-8H,9-12H2,1-4H3;1-4,9-10H,5-8H2,(H,18,19,20);1-8H3;1-4H,5-8H2;2-6,11H,1H2,(H,10,12);1-2H,(H,9,10,11).

What are the key properties of 6-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-(4-bromophenyl)-1,4-thiazinane 1,1-dioxide;4-[4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-1,4-thiazinane 1,1-dioxide;N-[3-[[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-(3-hydroxyphenyl)prop-2-enamide;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,4-thiazinane 1,1-dioxide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

6-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-(4-bromophenyl)-1,4-thiazinane 1,1-dioxide;4-[4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-1,4-thiazinane 1,1-dioxide;N-[3-[[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-(3-hydroxyphenyl)prop-2-enamide;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,4-thiazinane 1,1-dioxide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 2129.42 g/mol, XLogP of 15.33, 14 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-(4-bromophenyl)-1,4-thiazinane 1,1-dioxide;4-[4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-1,4-thiazinane 1,1-dioxide;N-[3-[[6-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide;N-(3-hydroxyphenyl)prop-2-enamide;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,4-thiazinane 1,1-dioxide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 158217510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).