[(4S)-4-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-5-oxo-5-[3-(trifluoromethyl)anilino]pentyl] carbamate

C20H22F3N7O4 — CID 68650096

IUPAC[(4S)-4-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-5-oxo-5-[3-(trifluoromethyl)anilino]pentyl] carbamate
SMILESCCOc1nc(N)nc(N[C@@H](CCCOC(N)=O)C(=O)Nc2cccc(C(F)(F)F)c2)c1C#N
InChIInChI=1S/C20H22F3N7O4/c1-2-33-17-13(10-24)15(29-18(25)30-17)28-14(7-4-8-34-19(26)32)16(31)27-12-6-3-5-11(9-12)20(21,22)23/h3,5-6,9,14H,2,4,7-8H2,1H3,(H2,26,32)(H,27,31)(H3,25,28,29,30)/t14-/m0/s1
InChIKeyCSWQRAUHHUNQDT-AWEZNQCLSA-N
MW481.44 g/mol
LogP2.64
Rot. Bonds10

About [(4S)-4-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-5-oxo-5-[3-(trifluoromethyl)anilino]pentyl] carbamate

[(4S)-4-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-5-oxo-5-[3-(trifluoromethyl)anilino]pentyl] carbamate (PubChem CID 68650096) has the molecular formula C20H22F3N7O4 and a molecular weight of 481.44 g/mol. Its IUPAC name is [(4S)-4-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-5-oxo-5-[3-(trifluoromethyl)anilino]pentyl] carbamate.

Molecular Properties

Compound Name[(4S)-4-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-5-oxo-5-[3-(trifluoromethyl)anilino]pentyl] carbamate
PubChem CID68650096
Molecular FormulaC20H22F3N7O4
Molecular Weight481.44 g/mol
Exact Mass481.17
IUPAC Name[(4S)-4-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-5-oxo-5-[3-(trifluoromethyl)anilino]pentyl] carbamate
SMILESCCOc1nc(N)nc(N[C@@H](CCCOC(N)=O)C(=O)Nc2cccc(C(F)(F)F)c2)c1C#N
InChIInChI=1S/C20H22F3N7O4/c1-2-33-17-13(10-24)15(29-18(25)30-17)28-14(7-4-8-34-19(26)32)16(31)27-12-6-3-5-11(9-12)20(21,22)23/h3,5-6,9,14H,2,4,7-8H2,1H3,(H2,26,32)(H,27,31)(H3,25,28,29,30)/t14-/m0/s1
InChIKeyCSWQRAUHHUNQDT-AWEZNQCLSA-N
XLogP2.64
TPSA178.27 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.44
LogP ≤ 52.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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-ethoxypyrimidin-4-yl)amino]-3-methoxy-N-[3-(trifluoromethyl)phenyl]propanamide
CID 58964619
(2S)-2-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-3-hydroxy-N-[3-(trifluoromethyl)phenyl]propanamide
CID 58964624
(2R)-6-amino-N-(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-2-[3-(trifluoromethyl)anilino]hexanamide
CID 66859667
(2S)-2-[(2-amino-5-cyano-6-methoxypyrimidin-4-yl)amino]-3-(dimethylamino)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 58964639
(2-amino-5-cyano-6-ethoxypyrimidin-4-yl) (4S)-4-amino-5-oxo-5-[3-(trifluoromethyl)anilino]pentanoate
CID 68650169
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
(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-ethoxypyrimidin-4-yl)amino]-N-[3-(fluoromethyl)phenyl]propanamide
CID 70804012
(2S)-2-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-N-[3-(fluoromethyl)phenyl]-3-phenylmethoxypropanamide
CID 70804057
(2S)-2-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]propanamide
CID 58964623

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-5-oxo-5-[3-(trifluoromethyl)anilino]pentyl] carbamate?
The IUPAC name of [(4S)-4-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-5-oxo-5-[3-(trifluoromethyl)anilino]pentyl] carbamate (CID 68650096) is [(4S)-4-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-5-oxo-5-[3-(trifluoromethyl)anilino]pentyl] carbamate.
What is the SMILES notation for [(4S)-4-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-5-oxo-5-[3-(trifluoromethyl)anilino]pentyl] carbamate?
The canonical SMILES for [(4S)-4-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-5-oxo-5-[3-(trifluoromethyl)anilino]pentyl] carbamate is CCOc1nc(N)nc(N[C@@H](CCCOC(N)=O)C(=O)Nc2cccc(C(F)(F)F)c2)c1C#N.
What is the InChIKey of [(4S)-4-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-5-oxo-5-[3-(trifluoromethyl)anilino]pentyl] carbamate?
The InChIKey is CSWQRAUHHUNQDT-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H22F3N7O4/c1-2-33-17-13(10-24)15(29-18(25)30-17)28-14(7-4-8-34-19(26)32)16(31)27-12-6-3-5-11(9-12)20(21,22)23/h3,5-6,9,14H,2,4,7-8H2,1H3,(H2,26,32)(H,27,31)(H3,25,28,29,30)/t14-/m0/s1.
What are the key properties of [(4S)-4-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-5-oxo-5-[3-(trifluoromethyl)anilino]pentyl] carbamate?
[(4S)-4-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-5-oxo-5-[3-(trifluoromethyl)anilino]pentyl] carbamate has a molecular weight of 481.44 g/mol, XLogP of 2.64, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-5-oxo-5-[3-(trifluoromethyl)anilino]pentyl] carbamate is sourced from PubChem (CID 68650096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).