(2R)-6-amino-2-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]hexanamide;methane

C20H26F3N7OS — CID 160628786

IUPAC(2R)-6-amino-2-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]hexanamide;methane
SMILESC.CSc1nc(N)nc(N[C@H](CCCCN)C(=O)Nc2cccc(C(F)(F)F)c2)c1C#N
InChIInChI=1S/C19H22F3N7OS.CH4/c1-31-17-13(10-24)15(28-18(25)29-17)27-14(7-2-3-8-23)16(30)26-12-6-4-5-11(9-12)19(20,21)22;/h4-6,9,14H,2-3,7-8,23H2,1H3,(H,26,30)(H3,25,27,28,29);1H4/t14-;/m1./s1
InChIKeyRHQPGMIOCFTILM-PFEQFJNWSA-N
MW469.54 g/mol
LogP3.86
Rot. Bonds9

About (2R)-6-amino-2-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]hexanamide;methane

(2R)-6-amino-2-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]hexanamide;methane (PubChem CID 160628786) has the molecular formula C20H26F3N7OS and a molecular weight of 469.54 g/mol. Its IUPAC name is (2R)-6-amino-2-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]hexanamide;methane.

Molecular Properties

Compound Name(2R)-6-amino-2-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]hexanamide;methane
PubChem CID160628786
Molecular FormulaC20H26F3N7OS
Molecular Weight469.54 g/mol
Exact Mass469.19
IUPAC Name(2R)-6-amino-2-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]hexanamide;methane
SMILESC.CSc1nc(N)nc(N[C@H](CCCCN)C(=O)Nc2cccc(C(F)(F)F)c2)c1C#N
InChIInChI=1S/C19H22F3N7OS.CH4/c1-31-17-13(10-24)15(28-18(25)29-17)27-14(7-2-3-8-23)16(30)26-12-6-4-5-11(9-12)19(20,21)22;/h4-6,9,14H,2-3,7-8,23H2,1H3,(H,26,30)(H3,25,27,28,29);1H4/t14-;/m1./s1
InChIKeyRHQPGMIOCFTILM-PFEQFJNWSA-N
XLogP3.86
TPSA142.74 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 53.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 58964550
(2R)-6-amino-N-(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-2-[3-(trifluoromethyl)anilino]hexanamide
CID 66859667
2-amino-4-[[(3S)-2,8-dioxo-1-[3-(trifluoromethyl)phenyl]nonan-3-yl]amino]-6-methylsulfanylpyrimidine-5-carbonitrile
CID 58119090
[(4S)-4-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-5-oxo-5-[3-(trifluoromethyl)anilino]pentyl] carbamate
CID 68650096
(2S)-2,6-diamino-2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)-N-[3-(trifluoromethyl)phenyl]hexanamide
CID 66861211
2-[2-amino-5-cyano-6-(methylamino)pyrimidin-4-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide;2-(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 158276206
(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-methoxypyrimidin-4-yl)amino]-3-(dimethylamino)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 58964639
(2S)-2-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-3-methoxy-N-[3-(trifluoromethyl)phenyl]propanamide
CID 58964619
(2S)-5-acetamido-2-[(2-amino-5-cyano-4-sulfanylidene-1H-pyrimidin-6-yl)amino]-N-[3-(trifluoromethyl)phenyl]pentanamide
CID 143041859
2-amino-4-[[(3S)-6-amino-2-oxo-1-[3-(trifluoromethyl)phenyl]hexan-3-yl]amino]-6-ethoxypyrimidine-5-carbonitrile;methane
CID 158921078
(2S)-2-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)amino]-N-[2-iodo-5-(trifluoromethyl)phenyl]propanamide
CID 163789486

Frequently Asked Questions

What is the IUPAC name of (2R)-6-amino-2-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]hexanamide;methane?
The IUPAC name of (2R)-6-amino-2-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]hexanamide;methane (CID 160628786) is (2R)-6-amino-2-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]hexanamide;methane.
What is the SMILES notation for (2R)-6-amino-2-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]hexanamide;methane?
The canonical SMILES for (2R)-6-amino-2-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]hexanamide;methane is C.CSc1nc(N)nc(N[C@H](CCCCN)C(=O)Nc2cccc(C(F)(F)F)c2)c1C#N.
What is the InChIKey of (2R)-6-amino-2-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]hexanamide;methane?
The InChIKey is RHQPGMIOCFTILM-PFEQFJNWSA-N. The full InChI is InChI=1S/C19H22F3N7OS.CH4/c1-31-17-13(10-24)15(28-18(25)29-17)27-14(7-2-3-8-23)16(30)26-12-6-4-5-11(9-12)19(20,21)22;/h4-6,9,14H,2-3,7-8,23H2,1H3,(H,26,30)(H3,25,27,28,29);1H4/t14-;/m1./s1.
What are the key properties of (2R)-6-amino-2-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]hexanamide;methane?
(2R)-6-amino-2-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]hexanamide;methane has a molecular weight of 469.54 g/mol, XLogP of 3.86, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-amino-2-[(2-amino-5-cyano-6-methylsulfanylpyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]hexanamide;methane is sourced from PubChem (CID 160628786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).