6-[4-[2-[(dimethylamino)methyl]-7-methoxyquinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine

C27H27N7O2S — CID 59586650

About 6-[4-[2-[(dimethylamino)methyl]-7-methoxyquinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine

6-[4-[2-[(dimethylamino)methyl]-7-methoxyquinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine (PubChem CID 59586650) has the molecular formula C27H27N7O2S and a molecular weight of 513.63 g/mol. Its IUPAC name is 6-[4-[2-[(dimethylamino)methyl]-7-methoxyquinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine.

Molecular Properties

• Compound Name: 6-[4-[2-[(dimethylamino)methyl]-7-methoxyquinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine
• PubChem CID: 59586650
• Molecular Formula: C27H27N7O2S
• Molecular Weight: 513.63 g/mol
• Exact Mass: 513.19
• IUPAC Name: 6-[4-[2-[(dimethylamino)methyl]-7-methoxyquinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine
• SMILES: COc1ccc2c(N3CCOc4ccc(-c5cnc6sc(N)nc6c5)cc4C3)nc(CN(C)C)nc2c1
• InChI: InChI=1S/C27H27N7O2S/c1-33(2)15-24-30-21-12-19(35-3)5-6-20(21)25(32-24)34-8-9-36-23-7-4-16(10-18(23)14-34)17-11-22-26(29-13-17)37-27(28)31-22/h4-7,10-13H,8-9,14-15H2,1-3H3,(H2,28,31)
• InChIKey: TZIPMXAPOBJMOS-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 102.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.63
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-[(dimethylamino)methyl]-7-methoxyquinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine?

The IUPAC name of 6-[4-[2-[(dimethylamino)methyl]-7-methoxyquinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine (CID 59586650) is 6-[4-[2-[(dimethylamino)methyl]-7-methoxyquinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine.

What is the SMILES notation for 6-[4-[2-[(dimethylamino)methyl]-7-methoxyquinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine?

The canonical SMILES for 6-[4-[2-[(dimethylamino)methyl]-7-methoxyquinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine is COc1ccc2c(N3CCOc4ccc(-c5cnc6sc(N)nc6c5)cc4C3)nc(CN(C)C)nc2c1.

What is the InChIKey of 6-[4-[2-[(dimethylamino)methyl]-7-methoxyquinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine?

The InChIKey is TZIPMXAPOBJMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O2S/c1-33(2)15-24-30-21-12-19(35-3)5-6-20(21)25(32-24)34-8-9-36-23-7-4-16(10-18(23)14-34)17-11-22-26(29-13-17)37-27(28)31-22/h4-7,10-13H,8-9,14-15H2,1-3H3,(H2,28,31).

What are the key properties of 6-[4-[2-[(dimethylamino)methyl]-7-methoxyquinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine?

6-[4-[2-[(dimethylamino)methyl]-7-methoxyquinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine has a molecular weight of 513.63 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[2-[(dimethylamino)methyl]-7-methoxyquinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine is sourced from PubChem (CID 59586650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).