(2S)-2-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]propanamide

C21H26F3N7O3 — CID 58964623

IUPAC(2S)-2-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]propanamide
SMILESCCOc1nc(N)nc(N[C@@H](C)C(=O)Nc2cc(OCCN(C)C)cc(C(F)(F)F)c2)c1C#N
InChIInChI=1S/C21H26F3N7O3/c1-5-33-19-16(11-25)17(29-20(26)30-19)27-12(2)18(32)28-14-8-13(21(22,23)24)9-15(10-14)34-7-6-31(3)4/h8-10,12H,5-7H2,1-4H3,(H,28,32)(H3,26,27,29,30)/t12-/m0/s1
InChIKeyWMDMUZVJRHVHDT-LBPRGKRZSA-N
MW481.48 g/mol
LogP2.73
Rot. Bonds10

About (2S)-2-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]propanamide

(2S)-2-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]propanamide (PubChem CID 58964623) has the molecular formula C21H26F3N7O3 and a molecular weight of 481.48 g/mol. Its IUPAC name is (2S)-2-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]propanamide
PubChem CID58964623
Molecular FormulaC21H26F3N7O3
Molecular Weight481.48 g/mol
Exact Mass481.20
IUPAC Name(2S)-2-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]propanamide
SMILESCCOc1nc(N)nc(N[C@@H](C)C(=O)Nc2cc(OCCN(C)C)cc(C(F)(F)F)c2)c1C#N
InChIInChI=1S/C21H26F3N7O3/c1-5-33-19-16(11-25)17(29-20(26)30-19)27-12(2)18(32)28-14-8-13(21(22,23)24)9-15(10-14)34-7-6-31(3)4/h8-10,12H,5-7H2,1-4H3,(H,28,32)(H3,26,27,29,30)/t12-/m0/s1
InChIKeyWMDMUZVJRHVHDT-LBPRGKRZSA-N
XLogP2.73
TPSA138.42 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.48
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of (2S)-2-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]propanamide (CID 58964623) is (2S)-2-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for (2S)-2-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for (2S)-2-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]propanamide is CCOc1nc(N)nc(N[C@@H](C)C(=O)Nc2cc(OCCN(C)C)cc(C(F)(F)F)c2)c1C#N.
What is the InChIKey of (2S)-2-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]propanamide?
The InChIKey is WMDMUZVJRHVHDT-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H26F3N7O3/c1-5-33-19-16(11-25)17(29-20(26)30-19)27-12(2)18(32)28-14-8-13(21(22,23)24)9-15(10-14)34-7-6-31(3)4/h8-10,12H,5-7H2,1-4H3,(H,28,32)(H3,26,27,29,30)/t12-/m0/s1.
What are the key properties of (2S)-2-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]propanamide?
(2S)-2-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]propanamide has a molecular weight of 481.48 g/mol, XLogP of 2.73, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 58964623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).