tert-butyl 2-bromo-5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-7-carboxylate;tert-butyl 5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;ethane

C65H83BrClN15O8 — CID 158863320

About tert-butyl 2-bromo-5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-7-carboxylate;tert-butyl 5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;ethane

tert-butyl 2-bromo-5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-7-carboxylate;tert-butyl 5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;ethane (PubChem CID 158863320) has the molecular formula C65H83BrClN15O8 and a molecular weight of 1317.83 g/mol. Its IUPAC name is tert-butyl 2-bromo-5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-7-carboxylate;tert-butyl 5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;ethane.

Molecular Properties

• Compound Name: tert-butyl 2-bromo-5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-7-carboxylate;tert-butyl 5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;ethane
• PubChem CID: 158863320
• Molecular Formula: C65H83BrClN15O8
• Molecular Weight: 1317.83 g/mol
• Exact Mass: 1315.54
• IUPAC Name: tert-butyl 2-bromo-5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-7-carboxylate;tert-butyl 5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;ethane
• SMILES: CC.CC(C)(C)OC(=O)C1CCc2cc(Br)ccc2C(CC(=O)c2noc(C(C)(C)C)n2)C1.Cn1cc(Nc2nccc(-c3ccc4c(c3)CCN(C(=O)OC(C)(C)C)CC4CC(=O)c3noc(C(C)(C)C)n3)n2)cn1.Cn1cc(Nc2nccc(Cl)n2)cn1
• InChI: InChI=1S/C31H38N8O4.C24H31BrN2O4.C8H8ClN5.C2H6/c1-30(2,3)27-36-26(37-43-27)25(40)15-21-17-39(29(41)42-31(4,5)6)13-11-19-14-20(8-9-23(19)21)24-10-12-32-28(35-24)34-22-16-33-38(7)18-22;1-23(2,3)22-26-20(27-31-22)19(28)13-16-11-15(21(29)30-24(4,5)6)8-7-14-12-17(25)9-10-18(14)16;1-14-5-6(4-11-14)12-8-10-3-2-7(9)13-8;1-2/h8-10,12,14,16,18,21H,11,13,15,17H2,1-7H3,(H,32,34,35);9-10,12,15-16H,7-8,11,13H2,1-6H3;2-5H,1H3,(H,10,12,13);1-2H3
• InChIKey: JAXMCWXZZKYCNI-UHFFFAOYSA-N
• XLogP: 13.86
• TPSA: 279.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 12
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1317.83
LogP ≤ 5	13.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-bromo-5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-7-carboxylate;tert-butyl 5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;ethane?

The IUPAC name of tert-butyl 2-bromo-5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-7-carboxylate;tert-butyl 5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;ethane (CID 158863320) is tert-butyl 2-bromo-5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-7-carboxylate;tert-butyl 5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;ethane.

What is the SMILES notation for tert-butyl 2-bromo-5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-7-carboxylate;tert-butyl 5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;ethane?

The canonical SMILES for tert-butyl 2-bromo-5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-7-carboxylate;tert-butyl 5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;ethane is CC.CC(C)(C)OC(=O)C1CCc2cc(Br)ccc2C(CC(=O)c2noc(C(C)(C)C)n2)C1.Cn1cc(Nc2nccc(-c3ccc4c(c3)CCN(C(=O)OC(C)(C)C)CC4CC(=O)c3noc(C(C)(C)C)n3)n2)cn1.Cn1cc(Nc2nccc(Cl)n2)cn1.

What is the InChIKey of tert-butyl 2-bromo-5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-7-carboxylate;tert-butyl 5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;ethane?

The InChIKey is JAXMCWXZZKYCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N8O4.C24H31BrN2O4.C8H8ClN5.C2H6/c1-30(2,3)27-36-26(37-43-27)25(40)15-21-17-39(29(41)42-31(4,5)6)13-11-19-14-20(8-9-23(19)21)24-10-12-32-28(35-24)34-22-16-33-38(7)18-22;1-23(2,3)22-26-20(27-31-22)19(28)13-16-11-15(21(29)30-24(4,5)6)8-7-14-12-17(25)9-10-18(14)16;1-14-5-6(4-11-14)12-8-10-3-2-7(9)13-8;1-2/h8-10,12,14,16,18,21H,11,13,15,17H2,1-7H3,(H,32,34,35);9-10,12,15-16H,7-8,11,13H2,1-6H3;2-5H,1H3,(H,10,12,13);1-2H3.

What are the key properties of tert-butyl 2-bromo-5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-7-carboxylate;tert-butyl 5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;ethane?

tert-butyl 2-bromo-5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-7-carboxylate;tert-butyl 5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;ethane has a molecular weight of 1317.83 g/mol, XLogP of 13.86, 12 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-bromo-5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-7-carboxylate;tert-butyl 5-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-2-oxoethyl]-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;ethane is sourced from PubChem (CID 158863320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).