6-[4-(2-amino-6-chloro-3,5-dimethylpyrimidin-3-ium-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine

C21H21ClN7OS+ — CID 123375821

IUPAC6-[4-(2-amino-6-chloro-3,5-dimethylpyrimidin-3-ium-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine
SMILESCc1c(Cl)nc(N)[n+](C)c1N1CCOc2ccc(-c3cnc4sc(N)nc4c3)cc2C1
InChIInChI=1S/C21H20ClN7OS/c1-11-17(22)27-20(23)28(2)19(11)29-5-6-30-16-4-3-12(7-14(16)10-29)13-8-15-18(25-9-13)31-21(24)26-15/h3-4,7-9,23H,5-6,10H2,1-2H3,(H2,24,26)/p+1
InChIKeyDUYHCOHDYAHHOW-UHFFFAOYSA-O
MW454.97 g/mol
LogP3.10
Rot. Bonds2

About 6-[4-(2-amino-6-chloro-3,5-dimethylpyrimidin-3-ium-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine

6-[4-(2-amino-6-chloro-3,5-dimethylpyrimidin-3-ium-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine (PubChem CID 123375821) has the molecular formula C21H21ClN7OS+ and a molecular weight of 454.97 g/mol. Its IUPAC name is 6-[4-(2-amino-6-chloro-3,5-dimethylpyrimidin-3-ium-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine.

Molecular Properties

Compound Name6-[4-(2-amino-6-chloro-3,5-dimethylpyrimidin-3-ium-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine
PubChem CID123375821
Molecular FormulaC21H21ClN7OS+
Molecular Weight454.97 g/mol
Exact Mass454.12
IUPAC Name6-[4-(2-amino-6-chloro-3,5-dimethylpyrimidin-3-ium-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine
SMILESCc1c(Cl)nc(N)[n+](C)c1N1CCOc2ccc(-c3cnc4sc(N)nc4c3)cc2C1
InChIInChI=1S/C21H20ClN7OS/c1-11-17(22)27-20(23)28(2)19(11)29-5-6-30-16-4-3-12(7-14(16)10-29)13-8-15-18(25-9-13)31-21(24)26-15/h3-4,7-9,23H,5-6,10H2,1-2H3,(H2,24,26)/p+1
InChIKeyDUYHCOHDYAHHOW-UHFFFAOYSA-O
XLogP3.10
TPSA107.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.97
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 6-[4-(2-amino-6-chloro-3,5-dimethylpyrimidin-3-ium-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine with MolForge

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Related Compounds

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
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
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
6-[4-[6-methyl-2-(methylamino)-5-propan-2-yl-2,5-dihydropyrimidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine
CID 123648833
6-[4-[2-[(dimethylamino)methyl]-7-methoxyquinazolin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine
CID 59586650
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
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
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
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-(6-bromo-7-chloroquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1H-imidazo[4,5-b]pyridin-2-amine
CID 59586223
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
7-(7H-cyclopenta[b]pyridin-3-yl)-4-(7-methoxy-2-methylquinazolin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 59586349

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-amino-6-chloro-3,5-dimethylpyrimidin-3-ium-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine?
The IUPAC name of 6-[4-(2-amino-6-chloro-3,5-dimethylpyrimidin-3-ium-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine (CID 123375821) is 6-[4-(2-amino-6-chloro-3,5-dimethylpyrimidin-3-ium-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine.
What is the SMILES notation for 6-[4-(2-amino-6-chloro-3,5-dimethylpyrimidin-3-ium-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine?
The canonical SMILES for 6-[4-(2-amino-6-chloro-3,5-dimethylpyrimidin-3-ium-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine is Cc1c(Cl)nc(N)[n+](C)c1N1CCOc2ccc(-c3cnc4sc(N)nc4c3)cc2C1.
What is the InChIKey of 6-[4-(2-amino-6-chloro-3,5-dimethylpyrimidin-3-ium-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine?
The InChIKey is DUYHCOHDYAHHOW-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H20ClN7OS/c1-11-17(22)27-20(23)28(2)19(11)29-5-6-30-16-4-3-12(7-14(16)10-29)13-8-15-18(25-9-13)31-21(24)26-15/h3-4,7-9,23H,5-6,10H2,1-2H3,(H2,24,26)/p+1.
What are the key properties of 6-[4-(2-amino-6-chloro-3,5-dimethylpyrimidin-3-ium-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine?
6-[4-(2-amino-6-chloro-3,5-dimethylpyrimidin-3-ium-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine has a molecular weight of 454.97 g/mol, XLogP of 3.10, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-amino-6-chloro-3,5-dimethylpyrimidin-3-ium-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-[1,3]thiazolo[5,4-b]pyridin-2-amine is sourced from PubChem (CID 123375821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).