2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-(3-methoxyazetidin-1-yl)-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine

C17H21FN10O — CID 67300476

IUPAC2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-(3-methoxyazetidin-1-yl)-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine
SMILESCOC1CN(c2nc(Nc3cn(C)cn3)nc(N[C@@H](C)c3ncc(F)cn3)n2)C1
InChIInChI=1S/C17H21FN10O/c1-10(14-19-4-11(18)5-20-14)22-15-24-16(23-13-8-27(2)9-21-13)26-17(25-15)28-6-12(7-28)29-3/h4-5,8-10,12H,6-7H2,1-3H3,(H2,22,23,24,25,26)/t10-/m0/s1
InChIKeyYWATVEKMLHVWFN-JTQLQIEISA-N
MW400.42 g/mol
LogP1.29
Rot. Bonds7

About 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-(3-methoxyazetidin-1-yl)-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine

2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-(3-methoxyazetidin-1-yl)-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine (PubChem CID 67300476) has the molecular formula C17H21FN10O and a molecular weight of 400.42 g/mol. Its IUPAC name is 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-(3-methoxyazetidin-1-yl)-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-(3-methoxyazetidin-1-yl)-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine
PubChem CID67300476
Molecular FormulaC17H21FN10O
Molecular Weight400.42 g/mol
Exact Mass400.19
IUPAC Name2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-(3-methoxyazetidin-1-yl)-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine
SMILESCOC1CN(c2nc(Nc3cn(C)cn3)nc(N[C@@H](C)c3ncc(F)cn3)n2)C1
InChIInChI=1S/C17H21FN10O/c1-10(14-19-4-11(18)5-20-14)22-15-24-16(23-13-8-27(2)9-21-13)26-17(25-15)28-6-12(7-28)29-3/h4-5,8-10,12H,6-7H2,1-3H3,(H2,22,23,24,25,26)/t10-/m0/s1
InChIKeyYWATVEKMLHVWFN-JTQLQIEISA-N
XLogP1.29
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.42
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-(3-methoxyazetidin-1-yl)-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-(3-methoxyazetidin-1-yl)-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine (CID 67300476) is 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-(3-methoxyazetidin-1-yl)-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-(3-methoxyazetidin-1-yl)-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-(3-methoxyazetidin-1-yl)-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine is COC1CN(c2nc(Nc3cn(C)cn3)nc(N[C@@H](C)c3ncc(F)cn3)n2)C1.
What is the InChIKey of 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-(3-methoxyazetidin-1-yl)-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine?
The InChIKey is YWATVEKMLHVWFN-JTQLQIEISA-N. The full InChI is InChI=1S/C17H21FN10O/c1-10(14-19-4-11(18)5-20-14)22-15-24-16(23-13-8-27(2)9-21-13)26-17(25-15)28-6-12(7-28)29-3/h4-5,8-10,12H,6-7H2,1-3H3,(H2,22,23,24,25,26)/t10-/m0/s1.
What are the key properties of 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-(3-methoxyazetidin-1-yl)-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine?
2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-(3-methoxyazetidin-1-yl)-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine has a molecular weight of 400.42 g/mol, XLogP of 1.29, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-(3-methoxyazetidin-1-yl)-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 67300476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).