4-(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;3-tert-butyl-1,2,4-oxadiazole-5-carboxylic acid;1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone

C53H63N15O5 — CID 159828709

About 4-(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;3-tert-butyl-1,2,4-oxadiazole-5-carboxylic acid;1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone

4-(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;3-tert-butyl-1,2,4-oxadiazole-5-carboxylic acid;1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone (PubChem CID 159828709) has the molecular formula C53H63N15O5 and a molecular weight of 990.19 g/mol. Its IUPAC name is 4-(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;3-tert-butyl-1,2,4-oxadiazole-5-carboxylic acid;1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone.

Molecular Properties

• Compound Name: 4-(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;3-tert-butyl-1,2,4-oxadiazole-5-carboxylic acid;1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone
• PubChem CID: 159828709
• Molecular Formula: C53H63N15O5
• Molecular Weight: 990.19 g/mol
• Exact Mass: 989.51
• IUPAC Name: 4-(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;3-tert-butyl-1,2,4-oxadiazole-5-carboxylic acid;1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone
• SMILES: CC(C)(C)c1noc(C(=O)O)n1.Cn1cc(Nc2nccc(-c3ccc4c(c3)CCCCC4CC(=O)c3nc(C(C)(C)C)no3)n2)cn1.Cn1cc(Nc2nccc(-c3ccc4c(c3)CCCCC4N)n2)cn1
• InChI: InChI=1S/C27H31N7O2.C19H22N6.C7H10N2O3/c1-27(2,3)25-32-24(36-33-25)23(35)14-18-8-6-5-7-17-13-19(9-10-21(17)18)22-11-12-28-26(31-22)30-20-15-29-34(4)16-20;1-25-12-15(11-22-25)23-19-21-9-8-18(24-19)14-6-7-16-13(10-14)4-2-3-5-17(16)20;1-7(2,3)6-8-4(5(10)11)12-9-6/h9-13,15-16,18H,5-8,14H2,1-4H3,(H,28,30,31);6-12,17H,2-5,20H2,1H3,(H,21,23,24);1-3H3,(H,10,11)
• InChIKey: NNEGWQLAMWLJDX-UHFFFAOYSA-N
• XLogP: 9.80
• TPSA: 269.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 10
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	990.19
LogP ≤ 5	9.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;3-tert-butyl-1,2,4-oxadiazole-5-carboxylic acid;1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone?

The IUPAC name of 4-(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;3-tert-butyl-1,2,4-oxadiazole-5-carboxylic acid;1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone (CID 159828709) is 4-(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;3-tert-butyl-1,2,4-oxadiazole-5-carboxylic acid;1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone.

What is the SMILES notation for 4-(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;3-tert-butyl-1,2,4-oxadiazole-5-carboxylic acid;1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone?

The canonical SMILES for 4-(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;3-tert-butyl-1,2,4-oxadiazole-5-carboxylic acid;1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone is CC(C)(C)c1noc(C(=O)O)n1.Cn1cc(Nc2nccc(-c3ccc4c(c3)CCCCC4CC(=O)c3nc(C(C)(C)C)no3)n2)cn1.Cn1cc(Nc2nccc(-c3ccc4c(c3)CCCCC4N)n2)cn1.

What is the InChIKey of 4-(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;3-tert-butyl-1,2,4-oxadiazole-5-carboxylic acid;1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone?

The InChIKey is NNEGWQLAMWLJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O2.C19H22N6.C7H10N2O3/c1-27(2,3)25-32-24(36-33-25)23(35)14-18-8-6-5-7-17-13-19(9-10-21(17)18)22-11-12-28-26(31-22)30-20-15-29-34(4)16-20;1-25-12-15(11-22-25)23-19-21-9-8-18(24-19)14-6-7-16-13(10-14)4-2-3-5-17(16)20;1-7(2,3)6-8-4(5(10)11)12-9-6/h9-13,15-16,18H,5-8,14H2,1-4H3,(H,28,30,31);6-12,17H,2-5,20H2,1H3,(H,21,23,24);1-3H3,(H,10,11).

What are the key properties of 4-(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;3-tert-butyl-1,2,4-oxadiazole-5-carboxylic acid;1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone?

4-(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;3-tert-butyl-1,2,4-oxadiazole-5-carboxylic acid;1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone has a molecular weight of 990.19 g/mol, XLogP of 9.80, 10 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-amino-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;3-tert-butyl-1,2,4-oxadiazole-5-carboxylic acid;1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]ethanone is sourced from PubChem (CID 159828709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).