4-methyl-6-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-amine

C24H27N7O — CID 67616233

IUPAC4-methyl-6-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-amine
SMILESCc1nc2ncc(-c3ccc4c(c3)CN(c3nc(N)nc(C)c3C(C)C)CCO4)cc2[nH]1
InChIInChI=1S/C24H27N7O/c1-13(2)21-14(3)27-24(25)30-23(21)31-7-8-32-20-6-5-16(9-18(20)12-31)17-10-19-22(26-11-17)29-15(4)28-19/h5-6,9-11,13H,7-8,12H2,1-4H3,(H2,25,27,30)(H,26,28,29)
InChIKeyPLFGFDAIXVGASB-UHFFFAOYSA-N
MW429.53 g/mol
LogP4.14
Rot. Bonds3

About 4-methyl-6-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-amine

4-methyl-6-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-amine (PubChem CID 67616233) has the molecular formula C24H27N7O and a molecular weight of 429.53 g/mol. Its IUPAC name is 4-methyl-6-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-amine.

Molecular Properties

Compound Name4-methyl-6-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-amine
PubChem CID67616233
Molecular FormulaC24H27N7O
Molecular Weight429.53 g/mol
Exact Mass429.23
IUPAC Name4-methyl-6-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-amine
SMILESCc1nc2ncc(-c3ccc4c(c3)CN(c3nc(N)nc(C)c3C(C)C)CCO4)cc2[nH]1
InChIInChI=1S/C24H27N7O/c1-13(2)21-14(3)27-24(25)30-23(21)31-7-8-32-20-6-5-16(9-18(20)12-31)17-10-19-22(26-11-17)29-15(4)28-19/h5-6,9-11,13H,7-8,12H2,1-4H3,(H2,25,27,30)(H,26,28,29)
InChIKeyPLFGFDAIXVGASB-UHFFFAOYSA-N
XLogP4.14
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.53
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-methyl-6-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-amine?
The IUPAC name of 4-methyl-6-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-amine (CID 67616233) is 4-methyl-6-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-amine.
What is the SMILES notation for 4-methyl-6-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-amine?
The canonical SMILES for 4-methyl-6-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-amine is Cc1nc2ncc(-c3ccc4c(c3)CN(c3nc(N)nc(C)c3C(C)C)CCO4)cc2[nH]1.
What is the InChIKey of 4-methyl-6-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-amine?
The InChIKey is PLFGFDAIXVGASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O/c1-13(2)21-14(3)27-24(25)30-23(21)31-7-8-32-20-6-5-16(9-18(20)12-31)17-10-19-22(26-11-17)29-15(4)28-19/h5-6,9-11,13H,7-8,12H2,1-4H3,(H2,25,27,30)(H,26,28,29).
What are the key properties of 4-methyl-6-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-amine?
4-methyl-6-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-amine has a molecular weight of 429.53 g/mol, XLogP of 4.14, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-[7-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-amine is sourced from PubChem (CID 67616233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).