N,N-dimethyl-1-[4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-yl]methanamine

C27H32N6O — CID 66820240

IUPACN,N-dimethyl-1-[4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-yl]methanamine
SMILESCc1nc2ccc(-c3ccc4c(c3)CN(c3nc(CN(C)C)ncc3C(C)C)CCO4)cc2[nH]1
InChIInChI=1S/C27H32N6O/c1-17(2)22-14-28-26(16-32(4)5)31-27(22)33-10-11-34-25-9-7-19(12-21(25)15-33)20-6-8-23-24(13-20)30-18(3)29-23/h6-9,12-14,17H,10-11,15-16H2,1-5H3,(H,29,30)
InChIKeySPUQNTYPBBOFCP-UHFFFAOYSA-N
MW456.59 g/mol
LogP4.91
Rot. Bonds5

About N,N-dimethyl-1-[4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-yl]methanamine

N,N-dimethyl-1-[4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-yl]methanamine (PubChem CID 66820240) has the molecular formula C27H32N6O and a molecular weight of 456.59 g/mol. Its IUPAC name is N,N-dimethyl-1-[4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-yl]methanamine.

Molecular Properties

Compound NameN,N-dimethyl-1-[4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-yl]methanamine
PubChem CID66820240
Molecular FormulaC27H32N6O
Molecular Weight456.59 g/mol
Exact Mass456.26
IUPAC NameN,N-dimethyl-1-[4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-yl]methanamine
SMILESCc1nc2ccc(-c3ccc4c(c3)CN(c3nc(CN(C)C)ncc3C(C)C)CCO4)cc2[nH]1
InChIInChI=1S/C27H32N6O/c1-17(2)22-14-28-26(16-32(4)5)31-27(22)33-10-11-34-25-9-7-19(12-21(25)15-33)20-6-8-23-24(13-20)30-18(3)29-23/h6-9,12-14,17H,10-11,15-16H2,1-5H3,(H,29,30)
InChIKeySPUQNTYPBBOFCP-UHFFFAOYSA-N
XLogP4.91
TPSA70.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N,N-dimethyl-1-[4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-yl]methanamine with MolForge

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Related Compounds

N,N-dimethyl-1-[4-methyl-6-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-phenylpyrimidin-2-yl]methanamine
CID 68774577
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
methyl 2-[2-[(dimethylamino)methyl]-4-methyl-6-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pyrimidin-5-yl]acetate
CID 67819653
7-(2-methyl-3H-benzimidazol-5-yl)-4-(5-phenylpyrimidin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 123389979
4-(6-bromo-7-chloroquinazolin-4-yl)-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 59586378
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
4-(6-methoxyquinazolin-4-yl)-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 59586416
4-[5-[(3-methoxyphenyl)methyl]-6-methylpyrimidin-4-yl]-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 59586409
N-[[6,6-dimethyl-4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-yl]methyl]-2-methoxyethanamine
CID 68775907
6,6-dimethyl-4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-amine
CID 67607786
N-[[6,6-dimethyl-4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-7,8-dihydro-5H-quinazolin-2-yl]methyl]-N-phenylacetamide
CID 67652865
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

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-yl]methanamine?
The IUPAC name of N,N-dimethyl-1-[4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-yl]methanamine (CID 66820240) is N,N-dimethyl-1-[4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-yl]methanamine.
What is the SMILES notation for N,N-dimethyl-1-[4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-yl]methanamine?
The canonical SMILES for N,N-dimethyl-1-[4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-yl]methanamine is Cc1nc2ccc(-c3ccc4c(c3)CN(c3nc(CN(C)C)ncc3C(C)C)CCO4)cc2[nH]1.
What is the InChIKey of N,N-dimethyl-1-[4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-yl]methanamine?
The InChIKey is SPUQNTYPBBOFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O/c1-17(2)22-14-28-26(16-32(4)5)31-27(22)33-10-11-34-25-9-7-19(12-21(25)15-33)20-6-8-23-24(13-20)30-18(3)29-23/h6-9,12-14,17H,10-11,15-16H2,1-5H3,(H,29,30).
What are the key properties of N,N-dimethyl-1-[4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-yl]methanamine?
N,N-dimethyl-1-[4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-yl]methanamine has a molecular weight of 456.59 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[4-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-5-propan-2-ylpyrimidin-2-yl]methanamine is sourced from PubChem (CID 66820240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).