1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-5-N-[3-(7H-purin-6-yl)pyridin-2-yl]isoquinoline-1,5-diamine

2.1.2 InChI

InChI=1S/C27H18ClF3N8/c1-14-4-6-17-16(8-10-33-24(17)38-15-5-7-20(28)19(11-15)27(29,30)31)21(14)39-25-18(3-2-9-32-25)22-23-26(36-12-34-22)37-13-35-23/h2-13H,1H3,(H,32,39)(H,33,38)(H,34,35,36,37)

2.1.3 InChI Key

CJQQVFISHQDCLJ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C(C2=C(C=C1)C(=NC=C2)NC3=CC(=C(C=C3)Cl)C(F)(F)F)NC4=C(C=CC=N4)C5=C6C(=NC=N5)N=CN6

2.2 Other Identifiers

2.2.1 UNII

QG9RVL7D9F

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Lut017

2. Lut-017

3. 2274819-49-5

4. 1,5-isoquinolinediamine, N1-(4-chloro-3-(trifluoromethyl)phenyl)-6-methyl-n5-(3-(9h-purin-6-yl)-2-pyridinyl)-

5. 1,5-isoquinolinediamine, N1-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-n5-[3-(9h-purin-6-yl)-2-pyridinyl]-

6. Unii-qg9rvl7d9f

7. Schembl23015977

8. 1-n-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-5-n-[3-(7h-purin-6-yl)pyridin-2-yl]isoquinoline-1,5-diamine

2.4 Create Date

2021-08-21

3 Chemical and Physical Properties

Molecular Formula	C₂₇H₁₈ClF₃N₈
Molecular Weight	546.9 g/mol
XLogP3	6.5
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	5
Exact Mass	546.1295048 g/mol
Monoisotopic Mass	546.1295048 g/mol
Topological Polar Surface Area	104 Å²
Heavy Atom Count	39
Formal Charge	0
Complexity	822
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

LUT017

LUT017

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