(2R)-6-amino-N-(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-2-[3-(trifluoromethyl)anilino]hexanamide

C20H24F3N7O2 — CID 66859667

IUPAC(2R)-6-amino-N-(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-2-[3-(trifluoromethyl)anilino]hexanamide
SMILESCCOc1nc(N)nc(NC(=O)[C@@H](CCCCN)Nc2cccc(C(F)(F)F)c2)c1C#N
InChIInChI=1S/C20H24F3N7O2/c1-2-32-18-14(11-25)16(29-19(26)30-18)28-17(31)15(8-3-4-9-24)27-13-7-5-6-12(10-13)20(21,22)23/h5-7,10,15,27H,2-4,8-9,24H2,1H3,(H3,26,28,29,30,31)/t15-/m1/s1
InChIKeyJMZUWABGVYGTAT-OAHLLOKOSA-N
MW451.45 g/mol
LogP2.90
Rot. Bonds10

About (2R)-6-amino-N-(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-2-[3-(trifluoromethyl)anilino]hexanamide

(2R)-6-amino-N-(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-2-[3-(trifluoromethyl)anilino]hexanamide (PubChem CID 66859667) has the molecular formula C20H24F3N7O2 and a molecular weight of 451.45 g/mol. Its IUPAC name is (2R)-6-amino-N-(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-2-[3-(trifluoromethyl)anilino]hexanamide.

Molecular Properties

Compound Name(2R)-6-amino-N-(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-2-[3-(trifluoromethyl)anilino]hexanamide
PubChem CID66859667
Molecular FormulaC20H24F3N7O2
Molecular Weight451.45 g/mol
Exact Mass451.19
IUPAC Name(2R)-6-amino-N-(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-2-[3-(trifluoromethyl)anilino]hexanamide
SMILESCCOc1nc(N)nc(NC(=O)[C@@H](CCCCN)Nc2cccc(C(F)(F)F)c2)c1C#N
InChIInChI=1S/C20H24F3N7O2/c1-2-32-18-14(11-25)16(29-19(26)30-18)28-17(31)15(8-3-4-9-24)27-13-7-5-6-12(10-13)20(21,22)23/h5-7,10,15,27H,2-4,8-9,24H2,1H3,(H3,26,28,29,30,31)/t15-/m1/s1
InChIKeyJMZUWABGVYGTAT-OAHLLOKOSA-N
XLogP2.90
TPSA151.97 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.45
LogP ≤ 52.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2R)-6-amino-N-(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-2-[3-(trifluoromethyl)anilino]hexanamide with MolForge

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Launch Full Analysis

Related Compounds

[(4S)-4-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-5-oxo-5-[3-(trifluoromethyl)anilino]pentyl] carbamate
CID 68650096
(2S)-2-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-3-hydroxy-N-[3-(trifluoromethyl)phenyl]propanamide
CID 58964624
(2S)-2-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-3-methoxy-N-[3-(trifluoromethyl)phenyl]propanamide
CID 58964619
2-amino-4-[[(3S)-6-amino-2-oxo-1-[3-(trifluoromethyl)phenyl]hexan-3-yl]amino]-6-ethoxypyrimidine-5-carbonitrile;methane
CID 158921078
(2R)-6-amino-2-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]hexanamide;methane
CID 160628786
(2S)-2-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-methylamino]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 58964642
(2-amino-5-cyano-6-ethoxypyrimidin-4-yl) (4S)-4-amino-5-oxo-5-[3-(trifluoromethyl)anilino]pentanoate
CID 68650169
(4S)-4-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-5-oxo-6-[3-(trifluoromethyl)phenyl]hexanoic acid
CID 58119148
(2S)-2-[(2-amino-5-cyano-6-methoxypyrimidin-4-yl)amino]-3-(dimethylamino)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 58964639
(2S)-2-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-N-[3-(fluoromethyl)phenyl]propanamide
CID 70804012
(2S)-2-[N-(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-3-(trifluoromethyl)anilino]-5-(carbamoylamino)pentanamide
CID 91562176
(2S)-6-amino-N,N-dimethyl-2-[3-(trifluoromethyl)anilino]hexanamide
CID 68650829

Frequently Asked Questions

What is the IUPAC name of (2R)-6-amino-N-(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-2-[3-(trifluoromethyl)anilino]hexanamide?
The IUPAC name of (2R)-6-amino-N-(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-2-[3-(trifluoromethyl)anilino]hexanamide (CID 66859667) is (2R)-6-amino-N-(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-2-[3-(trifluoromethyl)anilino]hexanamide.
What is the SMILES notation for (2R)-6-amino-N-(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-2-[3-(trifluoromethyl)anilino]hexanamide?
The canonical SMILES for (2R)-6-amino-N-(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-2-[3-(trifluoromethyl)anilino]hexanamide is CCOc1nc(N)nc(NC(=O)[C@@H](CCCCN)Nc2cccc(C(F)(F)F)c2)c1C#N.
What is the InChIKey of (2R)-6-amino-N-(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-2-[3-(trifluoromethyl)anilino]hexanamide?
The InChIKey is JMZUWABGVYGTAT-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H24F3N7O2/c1-2-32-18-14(11-25)16(29-19(26)30-18)28-17(31)15(8-3-4-9-24)27-13-7-5-6-12(10-13)20(21,22)23/h5-7,10,15,27H,2-4,8-9,24H2,1H3,(H3,26,28,29,30,31)/t15-/m1/s1.
What are the key properties of (2R)-6-amino-N-(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-2-[3-(trifluoromethyl)anilino]hexanamide?
(2R)-6-amino-N-(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-2-[3-(trifluoromethyl)anilino]hexanamide has a molecular weight of 451.45 g/mol, XLogP of 2.90, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-amino-N-(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-2-[3-(trifluoromethyl)anilino]hexanamide is sourced from PubChem (CID 66859667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).