6-bromo-4-chlorothieno[3,2-d]pyrimidine;4-(6-bromothieno[3,2-d]pyrimidin-4-yl)-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide;tert-butyl 4-[(4-fluorophenyl)methylcarbamoyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;1-fluoro-4-(isocyanatomethyl)benzene;N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide

C81H102BBr2ClF4N18O10S2 — CID 158905423

About 6-bromo-4-chlorothieno[3,2-d]pyrimidine;4-(6-bromothieno[3,2-d]pyrimidin-4-yl)-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide;tert-butyl 4-[(4-fluorophenyl)methylcarbamoyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;1-fluoro-4-(isocyanatomethyl)benzene;N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide

6-bromo-4-chlorothieno[3,2-d]pyrimidine;4-(6-bromothieno[3,2-d]pyrimidin-4-yl)-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide;tert-butyl 4-[(4-fluorophenyl)methylcarbamoyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;1-fluoro-4-(isocyanatomethyl)benzene;N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide (PubChem CID 158905423) has the molecular formula C81H102BBr2ClF4N18O10S2 and a molecular weight of 1834.02 g/mol. Its IUPAC name is 6-bromo-4-chlorothieno[3,2-d]pyrimidine;4-(6-bromothieno[3,2-d]pyrimidin-4-yl)-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide;tert-butyl 4-[(4-fluorophenyl)methylcarbamoyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;1-fluoro-4-(isocyanatomethyl)benzene;N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 6-bromo-4-chlorothieno[3,2-d]pyrimidine;4-(6-bromothieno[3,2-d]pyrimidin-4-yl)-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide;tert-butyl 4-[(4-fluorophenyl)methylcarbamoyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;1-fluoro-4-(isocyanatomethyl)benzene;N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
• PubChem CID: 158905423
• Molecular Formula: C81H102BBr2ClF4N18O10S2
• Molecular Weight: 1834.02 g/mol
• Exact Mass: 1830.56
• IUPAC Name: 6-bromo-4-chlorothieno[3,2-d]pyrimidine;4-(6-bromothieno[3,2-d]pyrimidin-4-yl)-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide;tert-butyl 4-[(4-fluorophenyl)methylcarbamoyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;1-fluoro-4-(isocyanatomethyl)benzene;N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
• SMILES: CC(C)(C)OC(=O)N1CCN(C(=O)NCc2ccc(F)cc2)CC1.CC(C)(C)OC(=O)N1CCNCC1.Cc1nn(C)cc1B1OC(C)(C)C(C)(C)O1.Clc1ncnc2cc(Br)sc12.O=C(NCc1ccc(F)cc1)N1CCN(c2ncnc3cc(Br)sc23)CC1.O=C(NCc1ccc(F)cc1)N1CCNCC1.O=C=NCc1ccc(F)cc1
• InChI: InChI=1S/C18H17BrFN5OS.C17H24FN3O3.C12H16FN3O.C11H19BN2O2.C9H18N2O2.C8H6FNO.C6H2BrClN2S/c19-15-9-14-16(27-15)17(23-11-22-14)24-5-7-25(8-6-24)18(26)21-10-12-1-3-13(20)4-2-12;1-17(2,3)24-16(23)21-10-8-20(9-11-21)15(22)19-12-13-4-6-14(18)7-5-13;13-11-3-1-10(2-4-11)9-15-12(17)16-7-5-14-6-8-16;1-8-9(7-14(6)13-8)12-15-10(2,3)11(4,5)16-12;1-9(2,3)13-8(12)11-6-4-10-5-7-11;9-8-3-1-7(2-4-8)5-10-6-11;7-4-1-3-5(11-4)6(8)10-2-9-3/h1-4,9,11H,5-8,10H2,(H,21,26);4-7H,8-12H2,1-3H3,(H,19,22);1-4,14H,5-9H2,(H,15,17);7H,1-6H3;10H,4-7H2,1-3H3;1-4H,5H2;1-2H
• InChIKey: JFZGRXUWYAIJKJ-UHFFFAOYSA-N
• XLogP: 13.78
• TPSA: 300.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 10
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1834.02
LogP ≤ 5	13.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-chlorothieno[3,2-d]pyrimidine;4-(6-bromothieno[3,2-d]pyrimidin-4-yl)-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide;tert-butyl 4-[(4-fluorophenyl)methylcarbamoyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;1-fluoro-4-(isocyanatomethyl)benzene;N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide?

The IUPAC name of 6-bromo-4-chlorothieno[3,2-d]pyrimidine;4-(6-bromothieno[3,2-d]pyrimidin-4-yl)-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide;tert-butyl 4-[(4-fluorophenyl)methylcarbamoyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;1-fluoro-4-(isocyanatomethyl)benzene;N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide (CID 158905423) is 6-bromo-4-chlorothieno[3,2-d]pyrimidine;4-(6-bromothieno[3,2-d]pyrimidin-4-yl)-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide;tert-butyl 4-[(4-fluorophenyl)methylcarbamoyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;1-fluoro-4-(isocyanatomethyl)benzene;N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide.

What is the SMILES notation for 6-bromo-4-chlorothieno[3,2-d]pyrimidine;4-(6-bromothieno[3,2-d]pyrimidin-4-yl)-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide;tert-butyl 4-[(4-fluorophenyl)methylcarbamoyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;1-fluoro-4-(isocyanatomethyl)benzene;N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide?

The canonical SMILES for 6-bromo-4-chlorothieno[3,2-d]pyrimidine;4-(6-bromothieno[3,2-d]pyrimidin-4-yl)-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide;tert-butyl 4-[(4-fluorophenyl)methylcarbamoyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;1-fluoro-4-(isocyanatomethyl)benzene;N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide is CC(C)(C)OC(=O)N1CCN(C(=O)NCc2ccc(F)cc2)CC1.CC(C)(C)OC(=O)N1CCNCC1.Cc1nn(C)cc1B1OC(C)(C)C(C)(C)O1.Clc1ncnc2cc(Br)sc12.O=C(NCc1ccc(F)cc1)N1CCN(c2ncnc3cc(Br)sc23)CC1.O=C(NCc1ccc(F)cc1)N1CCNCC1.O=C=NCc1ccc(F)cc1.

What is the InChIKey of 6-bromo-4-chlorothieno[3,2-d]pyrimidine;4-(6-bromothieno[3,2-d]pyrimidin-4-yl)-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide;tert-butyl 4-[(4-fluorophenyl)methylcarbamoyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;1-fluoro-4-(isocyanatomethyl)benzene;N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide?

The InChIKey is JFZGRXUWYAIJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrFN5OS.C17H24FN3O3.C12H16FN3O.C11H19BN2O2.C9H18N2O2.C8H6FNO.C6H2BrClN2S/c19-15-9-14-16(27-15)17(23-11-22-14)24-5-7-25(8-6-24)18(26)21-10-12-1-3-13(20)4-2-12;1-17(2,3)24-16(23)21-10-8-20(9-11-21)15(22)19-12-13-4-6-14(18)7-5-13;13-11-3-1-10(2-4-11)9-15-12(17)16-7-5-14-6-8-16;1-8-9(7-14(6)13-8)12-15-10(2,3)11(4,5)16-12;1-9(2,3)13-8(12)11-6-4-10-5-7-11;9-8-3-1-7(2-4-8)5-10-6-11;7-4-1-3-5(11-4)6(8)10-2-9-3/h1-4,9,11H,5-8,10H2,(H,21,26);4-7H,8-12H2,1-3H3,(H,19,22);1-4,14H,5-9H2,(H,15,17);7H,1-6H3;10H,4-7H2,1-3H3;1-4H,5H2;1-2H.

What are the key properties of 6-bromo-4-chlorothieno[3,2-d]pyrimidine;4-(6-bromothieno[3,2-d]pyrimidin-4-yl)-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide;tert-butyl 4-[(4-fluorophenyl)methylcarbamoyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;1-fluoro-4-(isocyanatomethyl)benzene;N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide?

6-bromo-4-chlorothieno[3,2-d]pyrimidine;4-(6-bromothieno[3,2-d]pyrimidin-4-yl)-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide;tert-butyl 4-[(4-fluorophenyl)methylcarbamoyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;1-fluoro-4-(isocyanatomethyl)benzene;N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide has a molecular weight of 1834.02 g/mol, XLogP of 13.78, 10 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-4-chlorothieno[3,2-d]pyrimidine;4-(6-bromothieno[3,2-d]pyrimidin-4-yl)-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide;tert-butyl 4-[(4-fluorophenyl)methylcarbamoyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;1-fluoro-4-(isocyanatomethyl)benzene;N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 158905423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).