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1191385-19-9 | 1,5-Isoquinolinediamine, N1-(4-chlorophenyl)-6-methyl-N5-[3-(9H-purin-6-yl)-2-pyridinyl]-, hydrochloride (1:2)
CAS No: 1191385-19-9 Catalog No: AG000P5N MDL No:MFCD18782676
Product Description
Catalog Number:
AG000P5N
Chemical Name:
1,5-Isoquinolinediamine, N1-(4-chlorophenyl)-6-methyl-N5-[3-(9H-purin-6-yl)-2-pyridinyl]-, hydrochloride (1:2)
CAS Number:
1191385-19-9
Molecular Formula:
C26H21Cl3N8
Molecular Weight:
551.8575
MDL Number:
MFCD18782676
IUPAC Name:
1-N-(4-chlorophenyl)-6-methyl-5-N-[3-(7H-purin-6-yl)pyridin-2-yl]isoquinoline-1,5-diamine;dihydrochloride
InChI:
InChI=1S/C26H19ClN8.2ClH/c1-15-4-9-19-18(10-12-29-24(19)34-17-7-5-16(27)6-8-17)21(15)35-25-20(3-2-11-28-25)22-23-26(32-13-30-22)33-14-31-23;;/h2-14H,1H3,(H,28,35)(H,29,34)(H,30,31,32,33);2*1H
InChI Key:
HRLQRNBAJCQMMG-UHFFFAOYSA-N
SMILES:
Clc1ccc(cc1)Nc1nccc2c1ccc(c2Nc1ncccc1c1ncnc2c1nc[nH]2)C.Cl.Cl
Properties
Complexity:
690
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
550.095g/mol
Formal Charge:
0
Heavy Atom Count:
37
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
551.86g/mol
Monoisotopic Mass:
550.095g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
104A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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