1-[6,6-dimethyl-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-yl]-N,N-dimethylmethanamine;N,N-dimethyl-1-[4-methyl-6-[7-(2-methyl-1H-pyrrolo[3,2-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-yl]methanamine

C57H69N13O2 — CID 159002009

About 1-[6,6-dimethyl-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-yl]-N,N-dimethylmethanamine;N,N-dimethyl-1-[4-methyl-6-[7-(2-methyl-1H-pyrrolo[3,2-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-yl]methanamine

1-[6,6-dimethyl-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-yl]-N,N-dimethylmethanamine;N,N-dimethyl-1-[4-methyl-6-[7-(2-methyl-1H-pyrrolo[3,2-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-yl]methanamine (PubChem CID 159002009) has the molecular formula C57H69N13O2 and a molecular weight of 968.27 g/mol. Its IUPAC name is 1-[6,6-dimethyl-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-yl]-N,N-dimethylmethanamine;N,N-dimethyl-1-[4-methyl-6-[7-(2-methyl-1H-pyrrolo[3,2-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-yl]methanamine.

Molecular Properties

• Compound Name: 1-[6,6-dimethyl-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-yl]-N,N-dimethylmethanamine;N,N-dimethyl-1-[4-methyl-6-[7-(2-methyl-1H-pyrrolo[3,2-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-yl]methanamine
• PubChem CID: 159002009
• Molecular Formula: C57H69N13O2
• Molecular Weight: 968.27 g/mol
• Exact Mass: 967.57
• IUPAC Name: 1-[6,6-dimethyl-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-yl]-N,N-dimethylmethanamine;N,N-dimethyl-1-[4-methyl-6-[7-(2-methyl-1H-pyrrolo[3,2-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-yl]methanamine
• SMILES: Cc1cc2ncc(-c3ccc4c(c3)CN(c3nc(CN(C)C)nc(C)c3C(C)C)CCO4)cc2[nH]1.Cc1nc2ncc(-c3ccc4c(c3)CN(c3nc(CN(C)C)nc5c3CC(C)(C)CC5)CCO4)cc2[nH]1
• InChI: InChI=1S/C29H35N7O.C28H34N6O/c1-18-31-24-13-20(15-30-27(24)32-18)19-6-7-25-21(12-19)16-36(10-11-37-25)28-22-14-29(2,3)9-8-23(22)33-26(34-28)17-35(4)5;1-17(2)27-19(4)31-26(16-33(5)6)32-28(27)34-9-10-35-25-8-7-20(12-22(25)15-34)21-13-24-23(29-14-21)11-18(3)30-24/h6-7,12-13,15H,8-11,14,16-17H2,1-5H3,(H,30,31,32);7-8,11-14,17,30H,9-10,15-16H2,1-6H3
• InChIKey: JRLJZASFWCQTJK-UHFFFAOYSA-N
• XLogP: 9.92
• TPSA: 153.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	968.27
LogP ≤ 5	9.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 1-[6,6-dimethyl-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-yl]-N,N-dimethylmethanamine;N,N-dimethyl-1-[4-methyl-6-[7-(2-methyl-1H-pyrrolo[3,2-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-yl]methanamine?

The IUPAC name of 1-[6,6-dimethyl-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-yl]-N,N-dimethylmethanamine;N,N-dimethyl-1-[4-methyl-6-[7-(2-methyl-1H-pyrrolo[3,2-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-yl]methanamine (CID 159002009) is 1-[6,6-dimethyl-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-yl]-N,N-dimethylmethanamine;N,N-dimethyl-1-[4-methyl-6-[7-(2-methyl-1H-pyrrolo[3,2-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-yl]methanamine.

What is the SMILES notation for 1-[6,6-dimethyl-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-yl]-N,N-dimethylmethanamine;N,N-dimethyl-1-[4-methyl-6-[7-(2-methyl-1H-pyrrolo[3,2-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-yl]methanamine?

The canonical SMILES for 1-[6,6-dimethyl-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-yl]-N,N-dimethylmethanamine;N,N-dimethyl-1-[4-methyl-6-[7-(2-methyl-1H-pyrrolo[3,2-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-yl]methanamine is Cc1cc2ncc(-c3ccc4c(c3)CN(c3nc(CN(C)C)nc(C)c3C(C)C)CCO4)cc2[nH]1.Cc1nc2ncc(-c3ccc4c(c3)CN(c3nc(CN(C)C)nc5c3CC(C)(C)CC5)CCO4)cc2[nH]1.

What is the InChIKey of 1-[6,6-dimethyl-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-yl]-N,N-dimethylmethanamine;N,N-dimethyl-1-[4-methyl-6-[7-(2-methyl-1H-pyrrolo[3,2-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-yl]methanamine?

The InChIKey is JRLJZASFWCQTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O.C28H34N6O/c1-18-31-24-13-20(15-30-27(24)32-18)19-6-7-25-21(12-19)16-36(10-11-37-25)28-22-14-29(2,3)9-8-23(22)33-26(34-28)17-35(4)5;1-17(2)27-19(4)31-26(16-33(5)6)32-28(27)34-9-10-35-25-8-7-20(12-22(25)15-34)21-13-24-23(29-14-21)11-18(3)30-24/h6-7,12-13,15H,8-11,14,16-17H2,1-5H3,(H,30,31,32);7-8,11-14,17,30H,9-10,15-16H2,1-6H3.

What are the key properties of 1-[6,6-dimethyl-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-yl]-N,N-dimethylmethanamine;N,N-dimethyl-1-[4-methyl-6-[7-(2-methyl-1H-pyrrolo[3,2-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-yl]methanamine?

1-[6,6-dimethyl-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-yl]-N,N-dimethylmethanamine;N,N-dimethyl-1-[4-methyl-6-[7-(2-methyl-1H-pyrrolo[3,2-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-yl]methanamine has a molecular weight of 968.27 g/mol, XLogP of 9.92, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6,6-dimethyl-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-yl]-N,N-dimethylmethanamine;N,N-dimethyl-1-[4-methyl-6-[7-(2-methyl-1H-pyrrolo[3,2-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-yl]methanamine is sourced from PubChem (CID 159002009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).