4-methyl-6-[9-methyl-7-(4-methylpyrimidin-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-amine

C23H28N6O — CID 123426344

IUPAC4-methyl-6-[9-methyl-7-(4-methylpyrimidin-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-amine
SMILESCc1cc(-c2cncnc2C)cc2c1OCCN(c1nc(N)nc(C)c1C(C)C)C2
InChIInChI=1S/C23H28N6O/c1-13(2)20-16(5)27-23(24)28-22(20)29-6-7-30-21-14(3)8-17(9-18(21)11-29)19-10-25-12-26-15(19)4/h8-10,12-13H,6-7,11H2,1-5H3,(H2,24,27,28)
InChIKeyDMYFVHKSYKCLEA-UHFFFAOYSA-N
MW404.52 g/mol
LogP3.96
Rot. Bonds3

About 4-methyl-6-[9-methyl-7-(4-methylpyrimidin-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-amine

4-methyl-6-[9-methyl-7-(4-methylpyrimidin-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-amine (PubChem CID 123426344) has the molecular formula C23H28N6O and a molecular weight of 404.52 g/mol. Its IUPAC name is 4-methyl-6-[9-methyl-7-(4-methylpyrimidin-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-amine.

Molecular Properties

Compound Name4-methyl-6-[9-methyl-7-(4-methylpyrimidin-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-amine
PubChem CID123426344
Molecular FormulaC23H28N6O
Molecular Weight404.52 g/mol
Exact Mass404.23
IUPAC Name4-methyl-6-[9-methyl-7-(4-methylpyrimidin-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-amine
SMILESCc1cc(-c2cncnc2C)cc2c1OCCN(c1nc(N)nc(C)c1C(C)C)C2
InChIInChI=1S/C23H28N6O/c1-13(2)20-16(5)27-23(24)28-22(20)29-6-7-30-21-14(3)8-17(9-18(21)11-29)19-10-25-12-26-15(19)4/h8-10,12-13H,6-7,11H2,1-5H3,(H2,24,27,28)
InChIKeyDMYFVHKSYKCLEA-UHFFFAOYSA-N
XLogP3.96
TPSA90.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-methyl-6-[9-methyl-7-(4-methylpyrimidin-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-amine with MolForge

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Related Compounds

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
N-[5-[4-(2-amino-6-methyl-5-propan-2-ylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-(dimethylamino)-3-pyridinyl]methanesulfonamide
CID 57344786
6-[4-(2-amino-6-methyl-5-propan-2-ylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-N-deuterio-[1,3]thiazolo[5,4-b]pyridin-2-amine
CID 154068376
4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)-7-(5,6-dimethyl-3-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 91171522
6-[4-[3,6-dimethyl-2-[(4-methylpiperazin-1-yl)methyl]-5-propan-2-ylpyrimidin-3-ium-4-yl]-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine
CID 123251842
methyl N-[6-[4-(2-amino-6-methyl-5-propan-2-ylpyrimidin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-benzimidazol-2-yl]carbamate
CID 67819640
1-[4-chloro-6-[7-(2-ethyl-[1,3]thiazolo[5,4-b]pyridin-6-yl)-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-yl]-N,N-dimethylmethanamine
CID 123216273
6-[4-[2-(2-aminoethyl)-6-methyl-5-propan-2-ylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine
CID 123491473
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 159002010
7-(5-chloro-2-pyridinyl)-4-(3-methylpyrazin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56717129
6-[9-methyl-4-[2-(methylamino)-4-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine
CID 123215543
7-(2-methylphenyl)-4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56712271

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-[9-methyl-7-(4-methylpyrimidin-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-amine?
The IUPAC name of 4-methyl-6-[9-methyl-7-(4-methylpyrimidin-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-amine (CID 123426344) is 4-methyl-6-[9-methyl-7-(4-methylpyrimidin-5-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-[9-methyl-7-(4-methylpyrimidin-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-amine?
The canonical SMILES for 4-methyl-6-[9-methyl-7-(4-methylpyrimidin-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-amine is Cc1cc(-c2cncnc2C)cc2c1OCCN(c1nc(N)nc(C)c1C(C)C)C2.
What is the InChIKey of 4-methyl-6-[9-methyl-7-(4-methylpyrimidin-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-amine?
The InChIKey is DMYFVHKSYKCLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O/c1-13(2)20-16(5)27-23(24)28-22(20)29-6-7-30-21-14(3)8-17(9-18(21)11-29)19-10-25-12-26-15(19)4/h8-10,12-13H,6-7,11H2,1-5H3,(H2,24,27,28).
What are the key properties of 4-methyl-6-[9-methyl-7-(4-methylpyrimidin-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-amine?
4-methyl-6-[9-methyl-7-(4-methylpyrimidin-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-amine has a molecular weight of 404.52 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-[9-methyl-7-(4-methylpyrimidin-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-amine is sourced from PubChem (CID 123426344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).