2-(2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-1-(3-propan-2-yloxyazetidin-1-yl)ethanone;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;2-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone

C54H68BrClN12O4 — CID 160858387

About 2-(2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-1-(3-propan-2-yloxyazetidin-1-yl)ethanone;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;2-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone

2-(2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-1-(3-propan-2-yloxyazetidin-1-yl)ethanone;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;2-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone (PubChem CID 160858387) has the molecular formula C54H68BrClN12O4 and a molecular weight of 1064.57 g/mol. Its IUPAC name is 2-(2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-1-(3-propan-2-yloxyazetidin-1-yl)ethanone;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;2-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone.

Molecular Properties

• Compound Name: 2-(2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-1-(3-propan-2-yloxyazetidin-1-yl)ethanone;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;2-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone
• PubChem CID: 160858387
• Molecular Formula: C54H68BrClN12O4
• Molecular Weight: 1064.57 g/mol
• Exact Mass: 1062.44
• IUPAC Name: 2-(2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-1-(3-propan-2-yloxyazetidin-1-yl)ethanone;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;2-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone
• SMILES: CC(C)OC1CN(C(=O)CC2CCCCc3cc(-c4ccnc(Nc5cnn(C)c5)n4)ccc32)C1.CC(C)OC1CN(C(=O)CC2CCCCc3cc(Br)ccc32)C1.Cn1cc(Nc2nccc(Cl)n2)cn1
• InChI: InChI=1S/C27H34N6O2.C19H26BrNO2.C8H8ClN5/c1-18(2)35-23-16-33(17-23)26(34)13-20-7-5-4-6-19-12-21(8-9-24(19)20)25-10-11-28-27(31-25)30-22-14-29-32(3)15-22;1-13(2)23-17-11-21(12-17)19(22)10-15-6-4-3-5-14-9-16(20)7-8-18(14)15;1-14-5-6(4-11-14)12-8-10-3-2-7(9)13-8/h8-12,14-15,18,20,23H,4-7,13,16-17H2,1-3H3,(H,28,30,31);7-9,13,15,17H,3-6,10-12H2,1-2H3;2-5H,1H3,(H,10,12,13)
• InChIKey: SKDXPDNCEGWHPW-UHFFFAOYSA-N
• XLogP: 10.35
• TPSA: 170.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1064.57
LogP ≤ 5	10.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-1-(3-propan-2-yloxyazetidin-1-yl)ethanone;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;2-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone?

The IUPAC name of 2-(2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-1-(3-propan-2-yloxyazetidin-1-yl)ethanone;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;2-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone (CID 160858387) is 2-(2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-1-(3-propan-2-yloxyazetidin-1-yl)ethanone;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;2-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone.

What is the SMILES notation for 2-(2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-1-(3-propan-2-yloxyazetidin-1-yl)ethanone;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;2-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone?

The canonical SMILES for 2-(2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-1-(3-propan-2-yloxyazetidin-1-yl)ethanone;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;2-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone is CC(C)OC1CN(C(=O)CC2CCCCc3cc(-c4ccnc(Nc5cnn(C)c5)n4)ccc32)C1.CC(C)OC1CN(C(=O)CC2CCCCc3cc(Br)ccc32)C1.Cn1cc(Nc2nccc(Cl)n2)cn1.

What is the InChIKey of 2-(2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-1-(3-propan-2-yloxyazetidin-1-yl)ethanone;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;2-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone?

The InChIKey is SKDXPDNCEGWHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O2.C19H26BrNO2.C8H8ClN5/c1-18(2)35-23-16-33(17-23)26(34)13-20-7-5-4-6-19-12-21(8-9-24(19)20)25-10-11-28-27(31-25)30-22-14-29-32(3)15-22;1-13(2)23-17-11-21(12-17)19(22)10-15-6-4-3-5-14-9-16(20)7-8-18(14)15;1-14-5-6(4-11-14)12-8-10-3-2-7(9)13-8/h8-12,14-15,18,20,23H,4-7,13,16-17H2,1-3H3,(H,28,30,31);7-9,13,15,17H,3-6,10-12H2,1-2H3;2-5H,1H3,(H,10,12,13).

What are the key properties of 2-(2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-1-(3-propan-2-yloxyazetidin-1-yl)ethanone;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;2-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone?

2-(2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-1-(3-propan-2-yloxyazetidin-1-yl)ethanone;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;2-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone has a molecular weight of 1064.57 g/mol, XLogP of 10.35, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-1-(3-propan-2-yloxyazetidin-1-yl)ethanone;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;2-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone is sourced from PubChem (CID 160858387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).