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CZY : Summary

Code

CZY

One-letter code

X

Molecule name

6-chloro-1-methyl-N-{(1R)-1-[4-(trifluoromethyl)phenyl]ethyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 6-chloro-1-methyl-N-{(1R)-1-[4-(trifluoromethyl)phenyl]ethyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
OpenEye OEToolkits 2.0.6 6-chloranyl-1-methyl-~{N}-[(1~{R})-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine

Formula

C15 H13 Cl F3 N5

Formal charge

0

Molecular weight

355.745 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c21cnn(c1nc(Cl)nc2NC(c3ccc(cc3)C(F)(F)F)C)C
SMILES CACTVS 3.385 C[CH](Nc1nc(Cl)nc2n(C)ncc12)c3ccc(cc3)C(F)(F)F
SMILES OpenEye OEToolkits 2.0.6 CC(c1ccc(cc1)C(F)(F)F)Nc2c3cnn(c3nc(n2)Cl)C
Canonical SMILES CACTVS 3.385 C[C@@H](Nc1nc(Cl)nc2n(C)ncc12)c3ccc(cc3)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@H](c1ccc(cc1)C(F)(F)F)Nc2c3cnn(c3nc(n2)Cl)C

IUPAC InChI

InChI=1S/C15H13ClF3N5/c1-8(9-3-5-10(6-4-9)15(17,18)19)21-12-11-7-20-24(2)13(11)23-14(16)22-12/h3-8H,1-2H3,(H,21,22,23)/t8-/m1/s1

IUPAC InChI key

ZYAUUUUKFRDVKN-MRVPVSSYSA-N
CZY

wwPDB Information

Atom count

37 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-10-10

Last modified at

2017-11-17

Status

Released

Obsoleted

Not Assigned