1-[5-ethyl-6-methyl-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4H-pyrimidin-3-yl]-N,N-dimethylmethanamine

C26H33N7O — CID 68775478

IUPAC1-[5-ethyl-6-methyl-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4H-pyrimidin-3-yl]-N,N-dimethylmethanamine
SMILESCCC1=C(C)N=CN(CN(C)C)C1N1CCOc2ccc(-c3cnc4nc(C)[nH]c4c3)cc2C1
InChIInChI=1S/C26H33N7O/c1-6-22-17(2)28-15-33(16-31(4)5)26(22)32-9-10-34-24-8-7-19(11-21(24)14-32)20-12-23-25(27-13-20)30-18(3)29-23/h7-8,11-13,15,26H,6,9-10,14,16H2,1-5H3,(H,27,29,30)
InChIKeyZAJWOOOFQBRTBE-UHFFFAOYSA-N
MW459.60 g/mol
LogP4.00
Rot. Bonds5

About 1-[5-ethyl-6-methyl-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4H-pyrimidin-3-yl]-N,N-dimethylmethanamine

1-[5-ethyl-6-methyl-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4H-pyrimidin-3-yl]-N,N-dimethylmethanamine (PubChem CID 68775478) has the molecular formula C26H33N7O and a molecular weight of 459.60 g/mol. Its IUPAC name is 1-[5-ethyl-6-methyl-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4H-pyrimidin-3-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[5-ethyl-6-methyl-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4H-pyrimidin-3-yl]-N,N-dimethylmethanamine
PubChem CID68775478
Molecular FormulaC26H33N7O
Molecular Weight459.60 g/mol
Exact Mass459.27
IUPAC Name1-[5-ethyl-6-methyl-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4H-pyrimidin-3-yl]-N,N-dimethylmethanamine
SMILESCCC1=C(C)N=CN(CN(C)C)C1N1CCOc2ccc(-c3cnc4nc(C)[nH]c4c3)cc2C1
InChIInChI=1S/C26H33N7O/c1-6-22-17(2)28-15-33(16-31(4)5)26(22)32-9-10-34-24-8-7-19(11-21(24)14-32)20-12-23-25(27-13-20)30-18(3)29-23/h7-8,11-13,15,26H,6,9-10,14,16H2,1-5H3,(H,27,29,30)
InChIKeyZAJWOOOFQBRTBE-UHFFFAOYSA-N
XLogP4.00
TPSA72.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.60
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[5-ethyl-6-methyl-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4H-pyrimidin-3-yl]-N,N-dimethylmethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-ethyl-6-methyl-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4H-pyrimidin-3-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[5-ethyl-6-methyl-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4H-pyrimidin-3-yl]-N,N-dimethylmethanamine (CID 68775478) is 1-[5-ethyl-6-methyl-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4H-pyrimidin-3-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[5-ethyl-6-methyl-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4H-pyrimidin-3-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[5-ethyl-6-methyl-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4H-pyrimidin-3-yl]-N,N-dimethylmethanamine is CCC1=C(C)N=CN(CN(C)C)C1N1CCOc2ccc(-c3cnc4nc(C)[nH]c4c3)cc2C1.
What is the InChIKey of 1-[5-ethyl-6-methyl-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4H-pyrimidin-3-yl]-N,N-dimethylmethanamine?
The InChIKey is ZAJWOOOFQBRTBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O/c1-6-22-17(2)28-15-33(16-31(4)5)26(22)32-9-10-34-24-8-7-19(11-21(24)14-32)20-12-23-25(27-13-20)30-18(3)29-23/h7-8,11-13,15,26H,6,9-10,14,16H2,1-5H3,(H,27,29,30).
What are the key properties of 1-[5-ethyl-6-methyl-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4H-pyrimidin-3-yl]-N,N-dimethylmethanamine?
1-[5-ethyl-6-methyl-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4H-pyrimidin-3-yl]-N,N-dimethylmethanamine has a molecular weight of 459.60 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-ethyl-6-methyl-4-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4H-pyrimidin-3-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 68775478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).