N-(2-Chloro-6-methylphenyl)-12-[(3S)-3-methylpiperazin-1-yl]-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine

: Iupac Name：N-(2-chloro-6-methylphenyl)-12-[(3S)-3-methylpiperazin-1-yl]-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine; CAS No.: 240814-54-4; Molecular Weight：407.9; Modify Date.: 2022-11-05 00:03

1. Names and Identifiers

: 1.1 Name; N-(2-Chloro-6-methylphenyl)-12-[(3S)-3-methylpiperazin-1-yl]-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine; 1.2 Synonyms; (2-Chloro-6-methyl-phenyl)-[8-((S)-3-methyl-piperazin-1-yl)-2,5,9,9b-tetraaza-cyclopenta[a]naphthalen-4-yl]-amine 8FX9DP2Y1W BDBM50151366 BMS-279700 CHEMBL189338 Imidazo(1,5-a)pyrido(3,2-E)pyrazin-6-amine, N-(2-chloro-6-methylphenyl)-2-((3S)-3-methyl-1-piperazinyl)- Q27270345 UNII-8FX9DP2Y1W; View all

1.6 Inchi: InChI=1S/C21H22ClN7/c1-13-4-3-5-15(22)19(13)27-20-17-10-23-12-29(17)21-16(25-20)6-7-18(26-21)28-9-8-24-14(2)11-28/h3-7,10,12,14,24H,8-9,11H2,1-2H3,(H,25,27)/t14-/m0/s1

1.8 Canonical Smiles: CC1CN(CCN1)C2=NC3=C(C=C2)N=C(C4=CN=CN43)NC5=C(C=CC=C5Cl)C

1.9 Isomers Smiles: C[C@H]1CN(CCN1)C2=NC3=C(C=C2)N=C(C4=CN=CN43)NC5=C(C=CC=C5Cl)C

2. Properties

3. Computational chemical data

Molecular Weight: 407.9g/mol
Molecular Formula: C₂₁H₂₂ClN₇
Compound Is Canonicalized: True
XLogP3-AA: 4.6
Exact Mass: 407.1625214
Monoisotopic Mass: 407.1625214
Complexity: 565
Rotatable Bond Count: 3
Hydrogen Bond Donor Count: 2
Hydrogen Bond Acceptor Count: 6
Topological Polar Surface Area: 70.4
Heavy Atom Count: 29
Defined Atom Stereocenter Count: 1
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADceB7gAAEAAAAAAAAAAAAAAAAAWAAAAA8WLEAAAAAAFix/AAAHAIQAAAADCrBHyQ/8L/MGACgAzZnZACCgC0xF6AJ2KA4dpiIaOLB29HUJAhokALIyCcQgAAOAAAAIAACABAAAABAAAQAIAAAAAAAAA==