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

C25H33N7O3S — CID 57344786

IUPACN-[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
SMILESCc1nc(N)nc(N2CCOc3ccc(-c4cnc(N(C)C)c(NS(C)(=O)=O)c4)cc3C2)c1C(C)C
InChIInChI=1S/C25H33N7O3S/c1-15(2)22-16(3)28-25(26)29-24(22)32-9-10-35-21-8-7-17(11-19(21)14-32)18-12-20(30-36(6,33)34)23(27-13-18)31(4)5/h7-8,11-13,15,30H,9-10,14H2,1-6H3,(H2,26,28,29)
InChIKeyHOJFFZINGYDIEF-UHFFFAOYSA-N
MW511.65 g/mol
LogP3.39
Rot. Bonds6

About 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

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 (PubChem CID 57344786) has the molecular formula C25H33N7O3S and a molecular weight of 511.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID57344786
Molecular FormulaC25H33N7O3S
Molecular Weight511.65 g/mol
Exact Mass511.24
IUPAC NameN-[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
SMILESCc1nc(N)nc(N2CCOc3ccc(-c4cnc(N(C)C)c(NS(C)(=O)=O)c4)cc3C2)c1C(C)C
InChIInChI=1S/C25H33N7O3S/c1-15(2)22-16(3)28-25(26)29-24(22)32-9-10-35-21-8-7-17(11-19(21)14-32)18-12-20(30-36(6,33)34)23(27-13-18)31(4)5/h7-8,11-13,15,30H,9-10,14H2,1-6H3,(H2,26,28,29)
InChIKeyHOJFFZINGYDIEF-UHFFFAOYSA-N
XLogP3.39
TPSA126.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.65
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Launch Full Analysis

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
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
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
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
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
N-[2-chloro-5-[4-[2-[(dimethylamino)methyl]-6,6-dimethyl-7,8-dihydro-5H-quinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-pyridinyl]methanesulfonamide
CID 57388832
6-[4-[5-bromo-2-[(dimethylamino)methyl]-6-methylpyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine
CID 59586466
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
[7-(2-aminopyrimidin-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-fluoro-2-methyl-4-methylsulfonylphenyl)methanone
CID 59604806
(2R)-N-[(1R)-1-[4-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-6-methyl-5-propan-2-ylpyrimidin-2-yl]ethyl]butane-2-sulfinamide
CID 86708045

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(N)nc(N2CCOc3ccc(-c4cnc(N(C)C)c(NS(C)(=O)=O)c4)cc3C2)c1C(C)C.
What is the InChIKey of 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?
The InChIKey is HOJFFZINGYDIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N7O3S/c1-15(2)22-16(3)28-25(26)29-24(22)32-9-10-35-21-8-7-17(11-19(21)14-32)18-12-20(30-36(6,33)34)23(27-13-18)31(4)5/h7-8,11-13,15,30H,9-10,14H2,1-6H3,(H2,26,28,29).
What are the key properties of 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?
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 has a molecular weight of 511.65 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 57344786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).