4-[(2S)-1-[[6-(6-amino-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-N-methyl-3-(2,2,2-trifluoroethoxy)benzamide

C22H23F3N6O2 — CID 118982636

IUPAC4-[(2S)-1-[[6-(6-amino-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-N-methyl-3-(2,2,2-trifluoroethoxy)benzamide
SMILESCNC(=O)c1ccc([C@H](C)CNc2cc(-c3ccc(N)nc3)ncn2)c(OCC(F)(F)F)c1
InChIInChI=1S/C22H23F3N6O2/c1-13(9-29-20-8-17(30-12-31-20)15-4-6-19(26)28-10-15)16-5-3-14(21(32)27-2)7-18(16)33-11-22(23,24)25/h3-8,10,12-13H,9,11H2,1-2H3,(H2,26,28)(H,27,32)(H,29,30,31)/t13-/m1/s1
InChIKeyGYSLZAOMYBPDPA-CYBMUJFWSA-N
MW460.46 g/mol
LogP3.64
Rot. Bonds8

About 4-[(2S)-1-[[6-(6-amino-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-N-methyl-3-(2,2,2-trifluoroethoxy)benzamide

4-[(2S)-1-[[6-(6-amino-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-N-methyl-3-(2,2,2-trifluoroethoxy)benzamide (PubChem CID 118982636) has the molecular formula C22H23F3N6O2 and a molecular weight of 460.46 g/mol. Its IUPAC name is 4-[(2S)-1-[[6-(6-amino-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-N-methyl-3-(2,2,2-trifluoroethoxy)benzamide.

Molecular Properties

Compound Name4-[(2S)-1-[[6-(6-amino-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-N-methyl-3-(2,2,2-trifluoroethoxy)benzamide
PubChem CID118982636
Molecular FormulaC22H23F3N6O2
Molecular Weight460.46 g/mol
Exact Mass460.18
IUPAC Name4-[(2S)-1-[[6-(6-amino-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-N-methyl-3-(2,2,2-trifluoroethoxy)benzamide
SMILESCNC(=O)c1ccc([C@H](C)CNc2cc(-c3ccc(N)nc3)ncn2)c(OCC(F)(F)F)c1
InChIInChI=1S/C22H23F3N6O2/c1-13(9-29-20-8-17(30-12-31-20)15-4-6-19(26)28-10-15)16-5-3-14(21(32)27-2)7-18(16)33-11-22(23,24)25/h3-8,10,12-13H,9,11H2,1-2H3,(H2,26,28)(H,27,32)(H,29,30,31)/t13-/m1/s1
InChIKeyGYSLZAOMYBPDPA-CYBMUJFWSA-N
XLogP3.64
TPSA115.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-1-[[6-(6-amino-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-N-methyl-3-(2,2,2-trifluoroethoxy)benzamide?
The IUPAC name of 4-[(2S)-1-[[6-(6-amino-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-N-methyl-3-(2,2,2-trifluoroethoxy)benzamide (CID 118982636) is 4-[(2S)-1-[[6-(6-amino-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-N-methyl-3-(2,2,2-trifluoroethoxy)benzamide.
What is the SMILES notation for 4-[(2S)-1-[[6-(6-amino-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-N-methyl-3-(2,2,2-trifluoroethoxy)benzamide?
The canonical SMILES for 4-[(2S)-1-[[6-(6-amino-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-N-methyl-3-(2,2,2-trifluoroethoxy)benzamide is CNC(=O)c1ccc([C@H](C)CNc2cc(-c3ccc(N)nc3)ncn2)c(OCC(F)(F)F)c1.
What is the InChIKey of 4-[(2S)-1-[[6-(6-amino-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-N-methyl-3-(2,2,2-trifluoroethoxy)benzamide?
The InChIKey is GYSLZAOMYBPDPA-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H23F3N6O2/c1-13(9-29-20-8-17(30-12-31-20)15-4-6-19(26)28-10-15)16-5-3-14(21(32)27-2)7-18(16)33-11-22(23,24)25/h3-8,10,12-13H,9,11H2,1-2H3,(H2,26,28)(H,27,32)(H,29,30,31)/t13-/m1/s1.
What are the key properties of 4-[(2S)-1-[[6-(6-amino-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-N-methyl-3-(2,2,2-trifluoroethoxy)benzamide?
4-[(2S)-1-[[6-(6-amino-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-N-methyl-3-(2,2,2-trifluoroethoxy)benzamide has a molecular weight of 460.46 g/mol, XLogP of 3.64, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-1-[[6-(6-amino-3-pyridinyl)pyrimidin-4-yl]amino]propan-2-yl]-N-methyl-3-(2,2,2-trifluoroethoxy)benzamide is sourced from PubChem (CID 118982636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).