[5-amino-4-[amino-(5-fluoropyrimidin-2-yl)amino]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone

C18H17F5N6O — CID 129152854

IUPAC[5-amino-4-[amino-(5-fluoropyrimidin-2-yl)amino]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone
SMILESCC1C(N)=C(N(N)c2ncc(F)cn2)CCN1C(=O)c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C18H17F5N6O/c1-9-15(24)13(29(25)17-26-7-10(19)8-27-17)5-6-28(9)16(30)11-3-2-4-12(14(11)20)18(21,22)23/h2-4,7-9H,5-6,24-25H2,1H3
InChIKeyXIBAOCFTKIOZMV-UHFFFAOYSA-N
MW428.37 g/mol
LogP2.56
Rot. Bonds3

About [5-amino-4-[amino-(5-fluoropyrimidin-2-yl)amino]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone

[5-amino-4-[amino-(5-fluoropyrimidin-2-yl)amino]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone (PubChem CID 129152854) has the molecular formula C18H17F5N6O and a molecular weight of 428.37 g/mol. Its IUPAC name is [5-amino-4-[amino-(5-fluoropyrimidin-2-yl)amino]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[5-amino-4-[amino-(5-fluoropyrimidin-2-yl)amino]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone
PubChem CID129152854
Molecular FormulaC18H17F5N6O
Molecular Weight428.37 g/mol
Exact Mass428.14
IUPAC Name[5-amino-4-[amino-(5-fluoropyrimidin-2-yl)amino]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone
SMILESCC1C(N)=C(N(N)c2ncc(F)cn2)CCN1C(=O)c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C18H17F5N6O/c1-9-15(24)13(29(25)17-26-7-10(19)8-27-17)5-6-28(9)16(30)11-3-2-4-12(14(11)20)18(21,22)23/h2-4,7-9H,5-6,24-25H2,1H3
InChIKeyXIBAOCFTKIOZMV-UHFFFAOYSA-N
XLogP2.56
TPSA101.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.37
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-amino-4-[amino-(5-fluoropyrimidin-2-yl)amino]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [5-amino-4-[amino-(5-fluoropyrimidin-2-yl)amino]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone (CID 129152854) is [5-amino-4-[amino-(5-fluoropyrimidin-2-yl)amino]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [5-amino-4-[amino-(5-fluoropyrimidin-2-yl)amino]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [5-amino-4-[amino-(5-fluoropyrimidin-2-yl)amino]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone is CC1C(N)=C(N(N)c2ncc(F)cn2)CCN1C(=O)c1cccc(C(F)(F)F)c1F.
What is the InChIKey of [5-amino-4-[amino-(5-fluoropyrimidin-2-yl)amino]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone?
The InChIKey is XIBAOCFTKIOZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F5N6O/c1-9-15(24)13(29(25)17-26-7-10(19)8-27-17)5-6-28(9)16(30)11-3-2-4-12(14(11)20)18(21,22)23/h2-4,7-9H,5-6,24-25H2,1H3.
What are the key properties of [5-amino-4-[amino-(5-fluoropyrimidin-2-yl)amino]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone?
[5-amino-4-[amino-(5-fluoropyrimidin-2-yl)amino]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone has a molecular weight of 428.37 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-4-[amino-(5-fluoropyrimidin-2-yl)amino]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 129152854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).