(2S)-2-[N-(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-3-(trifluoromethyl)anilino]-5-(carbamoylamino)pentanamide

C20H23F3N8O3 — CID 91562176

IUPAC(2S)-2-[N-(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-3-(trifluoromethyl)anilino]-5-(carbamoylamino)pentanamide
SMILESCCOc1nc(N)nc(N(c2cccc(C(F)(F)F)c2)[C@@H](CCCNC(N)=O)C(N)=O)c1C#N
InChIInChI=1S/C20H23F3N8O3/c1-2-34-17-13(10-24)16(29-18(26)30-17)31(12-6-3-5-11(9-12)20(21,22)23)14(15(25)32)7-4-8-28-19(27)33/h3,5-6,9,14H,2,4,7-8H2,1H3,(H2,25,32)(H2,26,29,30)(H3,27,28,33)/t14-/m0/s1
InChIKeyURQUELBJIFFWNM-AWEZNQCLSA-N
MW480.45 g/mol
LogP1.79
Rot. Bonds10

About (2S)-2-[N-(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-3-(trifluoromethyl)anilino]-5-(carbamoylamino)pentanamide

(2S)-2-[N-(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-3-(trifluoromethyl)anilino]-5-(carbamoylamino)pentanamide (PubChem CID 91562176) has the molecular formula C20H23F3N8O3 and a molecular weight of 480.45 g/mol. Its IUPAC name is (2S)-2-[N-(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-3-(trifluoromethyl)anilino]-5-(carbamoylamino)pentanamide.

Molecular Properties

Compound Name(2S)-2-[N-(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-3-(trifluoromethyl)anilino]-5-(carbamoylamino)pentanamide
PubChem CID91562176
Molecular FormulaC20H23F3N8O3
Molecular Weight480.45 g/mol
Exact Mass480.18
IUPAC Name(2S)-2-[N-(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-3-(trifluoromethyl)anilino]-5-(carbamoylamino)pentanamide
SMILESCCOc1nc(N)nc(N(c2cccc(C(F)(F)F)c2)[C@@H](CCCNC(N)=O)C(N)=O)c1C#N
InChIInChI=1S/C20H23F3N8O3/c1-2-34-17-13(10-24)16(29-18(26)30-17)31(12-6-3-5-11(9-12)20(21,22)23)14(15(25)32)7-4-8-28-19(27)33/h3,5-6,9,14H,2,4,7-8H2,1H3,(H2,25,32)(H2,26,29,30)(H3,27,28,33)/t14-/m0/s1
InChIKeyURQUELBJIFFWNM-AWEZNQCLSA-N
XLogP1.79
TPSA186.27 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.45
LogP ≤ 51.79
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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[N-(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-3-(trifluoromethyl)anilino]-5-(carbamoylamino)pentanamide?
The IUPAC name of (2S)-2-[N-(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-3-(trifluoromethyl)anilino]-5-(carbamoylamino)pentanamide (CID 91562176) is (2S)-2-[N-(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-3-(trifluoromethyl)anilino]-5-(carbamoylamino)pentanamide.
What is the SMILES notation for (2S)-2-[N-(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-3-(trifluoromethyl)anilino]-5-(carbamoylamino)pentanamide?
The canonical SMILES for (2S)-2-[N-(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-3-(trifluoromethyl)anilino]-5-(carbamoylamino)pentanamide is CCOc1nc(N)nc(N(c2cccc(C(F)(F)F)c2)[C@@H](CCCNC(N)=O)C(N)=O)c1C#N.
What is the InChIKey of (2S)-2-[N-(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-3-(trifluoromethyl)anilino]-5-(carbamoylamino)pentanamide?
The InChIKey is URQUELBJIFFWNM-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H23F3N8O3/c1-2-34-17-13(10-24)16(29-18(26)30-17)31(12-6-3-5-11(9-12)20(21,22)23)14(15(25)32)7-4-8-28-19(27)33/h3,5-6,9,14H,2,4,7-8H2,1H3,(H2,25,32)(H2,26,29,30)(H3,27,28,33)/t14-/m0/s1.
What are the key properties of (2S)-2-[N-(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-3-(trifluoromethyl)anilino]-5-(carbamoylamino)pentanamide?
(2S)-2-[N-(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-3-(trifluoromethyl)anilino]-5-(carbamoylamino)pentanamide has a molecular weight of 480.45 g/mol, XLogP of 1.79, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[N-(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)-3-(trifluoromethyl)anilino]-5-(carbamoylamino)pentanamide is sourced from PubChem (CID 91562176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).