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

C17H19FN6O2 — CID 70804012

IUPAC(2S)-2-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-N-[3-(fluoromethyl)phenyl]propanamide
SMILESCCOc1nc(N)nc(N[C@@H](C)C(=O)Nc2cccc(CF)c2)c1C#N
InChIInChI=1S/C17H19FN6O2/c1-3-26-16-13(9-19)14(23-17(20)24-16)21-10(2)15(25)22-12-6-4-5-11(7-12)8-18/h4-7,10H,3,8H2,1-2H3,(H,22,25)(H3,20,21,23,24)/t10-/m0/s1
InChIKeyLQUZSQFFOAVUFW-JTQLQIEISA-N
MW358.38 g/mol
LogP2.24
Rot. Bonds7

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

(2S)-2-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-N-[3-(fluoromethyl)phenyl]propanamide (PubChem CID 70804012) has the molecular formula C17H19FN6O2 and a molecular weight of 358.38 g/mol. Its IUPAC name is (2S)-2-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-N-[3-(fluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-N-[3-(fluoromethyl)phenyl]propanamide
PubChem CID70804012
Molecular FormulaC17H19FN6O2
Molecular Weight358.38 g/mol
Exact Mass358.16
IUPAC Name(2S)-2-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-N-[3-(fluoromethyl)phenyl]propanamide
SMILESCCOc1nc(N)nc(N[C@@H](C)C(=O)Nc2cccc(CF)c2)c1C#N
InChIInChI=1S/C17H19FN6O2/c1-3-26-16-13(9-19)14(23-17(20)24-16)21-10(2)15(25)22-12-6-4-5-11(7-12)8-18/h4-7,10H,3,8H2,1-2H3,(H,22,25)(H3,20,21,23,24)/t10-/m0/s1
InChIKeyLQUZSQFFOAVUFW-JTQLQIEISA-N
XLogP2.24
TPSA125.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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-(fluoromethyl)phenyl]propanamide?
The IUPAC name of (2S)-2-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-N-[3-(fluoromethyl)phenyl]propanamide (CID 70804012) is (2S)-2-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-N-[3-(fluoromethyl)phenyl]propanamide.
What is the SMILES notation for (2S)-2-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-N-[3-(fluoromethyl)phenyl]propanamide?
The canonical SMILES for (2S)-2-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-N-[3-(fluoromethyl)phenyl]propanamide is CCOc1nc(N)nc(N[C@@H](C)C(=O)Nc2cccc(CF)c2)c1C#N.
What is the InChIKey of (2S)-2-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-N-[3-(fluoromethyl)phenyl]propanamide?
The InChIKey is LQUZSQFFOAVUFW-JTQLQIEISA-N. The full InChI is InChI=1S/C17H19FN6O2/c1-3-26-16-13(9-19)14(23-17(20)24-16)21-10(2)15(25)22-12-6-4-5-11(7-12)8-18/h4-7,10H,3,8H2,1-2H3,(H,22,25)(H3,20,21,23,24)/t10-/m0/s1.
What are the key properties of (2S)-2-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-N-[3-(fluoromethyl)phenyl]propanamide?
(2S)-2-[(2-amino-5-cyano-6-ethoxypyrimidin-4-yl)amino]-N-[3-(fluoromethyl)phenyl]propanamide has a molecular weight of 358.38 g/mol, XLogP of 2.24, 7 rotatable bonds, 3 hydrogen bond donors, and 7 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-(fluoromethyl)phenyl]propanamide is sourced from PubChem (CID 70804012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).