ISDA: 9Y7S

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CTA

IUPAC Name: 6-ethyl-5-[(3R)-3-(6-phenylpyridin-3-yl)but-1-yn-1-yl]pyrimidine-2,4-diamine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: C(#Cc1cncnc1)Cc1ccc(-c2ccccc2)nc1

InChI: InChI=1S/C18H13N3/c1-2-7-17(8-3-1)18-10-9-15(13-21-18)5-4-6-16-11-19-14-20-12-16/h1-3,7-14H,5H2

InChI Key: KJIARQFSTUOHFS-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C21 H21 N5

Molecular weight: 343.425

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 7

Heavy Atoms: 26

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	6-ethyl-5-[(3R)-3-(6-phenylpyridin-3-yl)but-1-yn-1-yl]pyrimidine-2,4-diamine
OpenEye OEToolkits	3.1.0.0	6-ethyl-5-[(3~{R})-3-(6-phenylpyridin-3-yl)but-1-ynyl]pyrimidine-2,4-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CCc1nc(N)nc(N)c1C#CC(C)c1ccc(nc1)c1ccccc1
InChI	InChI	1.06	InChI=1S/C21H21N5/c1-3-18-17(20(22)26-21(23)25-18)11-9-14(2)16-10-12-19(24-13-16)15-7-5-4-6-8-15/h4-8,10,12-14H,3H2,1-2H3,(H4,22,23,25,26)/t14-/m1/s1
InChIKey	InChI	1.06	JKSKINFMKRSXHC-CQSZACIVSA-N
SMILES_CANONICAL	CACTVS	3.385	CCc1nc(N)nc(N)c1C#C[C@@H](C)c2ccc(nc2)c3ccccc3
SMILES	CACTVS	3.385	CCc1nc(N)nc(N)c1C#C[CH](C)c2ccc(nc2)c3ccccc3
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CCc1c(c(nc(n1)N)N)C#C[C@@H](C)c2ccc(nc2)c3ccccc3
SMILES	OpenEye OEToolkits	3.1.0.0	CCc1c(c(nc(n1)N)N)C#CC(C)c2ccc(nc2)c3ccccc3