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

C26H29N7O3 — CID 67819640

IUPACmethyl 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
SMILESCOC(=O)Nc1nc2ccc(-c3ccc4c(c3)CN(c3nc(N)nc(C)c3C(C)C)CCO4)cc2[nH]1
InChIInChI=1S/C26H29N7O3/c1-14(2)22-15(3)28-24(27)31-23(22)33-9-10-36-21-8-6-16(11-18(21)13-33)17-5-7-19-20(12-17)30-25(29-19)32-26(34)35-4/h5-8,11-12,14H,9-10,13H2,1-4H3,(H2,27,28,31)(H2,29,30,32,34)
InChIKeyHEWPJNNSSIEZTM-UHFFFAOYSA-N
MW487.56 g/mol
LogP4.61
Rot. Bonds4

About 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

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 (PubChem CID 67819640) has the molecular formula C26H29N7O3 and a molecular weight of 487.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID67819640
Molecular FormulaC26H29N7O3
Molecular Weight487.56 g/mol
Exact Mass487.23
IUPAC Namemethyl 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
SMILESCOC(=O)Nc1nc2ccc(-c3ccc4c(c3)CN(c3nc(N)nc(C)c3C(C)C)CCO4)cc2[nH]1
InChIInChI=1S/C26H29N7O3/c1-14(2)22-15(3)28-24(27)31-23(22)33-9-10-36-21-8-6-16(11-18(21)13-33)17-5-7-19-20(12-17)30-25(29-19)32-26(34)35-4/h5-8,11-12,14H,9-10,13H2,1-4H3,(H2,27,28,31)(H2,29,30,32,34)
InChIKeyHEWPJNNSSIEZTM-UHFFFAOYSA-N
XLogP4.61
TPSA131.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 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
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
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
methyl N-[6-[4-[2-(4-fluorophenyl)piperidine-1-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-benzimidazol-2-yl]carbamate
CID 57344139
methyl N-[6-[4-[4-(fluoromethyl)-4-hydroxypiperidine-1-carbonyl]-9-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-benzimidazol-2-yl]carbamate
CID 67891936
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
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
methyl N-[6-[4-(6,6-dimethyl-5H-quinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate;dihydrochloride
CID 66820422
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
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
4-(6-methoxyquinazolin-4-yl)-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 59586416
methyl N-[6-[4-[(7S)-7-ethyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate
CID 59586609

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)Nc1nc2ccc(-c3ccc4c(c3)CN(c3nc(N)nc(C)c3C(C)C)CCO4)cc2[nH]1.
What is the InChIKey of 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?
The InChIKey is HEWPJNNSSIEZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O3/c1-14(2)22-15(3)28-24(27)31-23(22)33-9-10-36-21-8-6-16(11-18(21)13-33)17-5-7-19-20(12-17)30-25(29-19)32-26(34)35-4/h5-8,11-12,14H,9-10,13H2,1-4H3,(H2,27,28,31)(H2,29,30,32,34).
What are the key properties of 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?
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 has a molecular weight of 487.56 g/mol, XLogP of 4.61, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67819640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).