N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-(3-methoxyazetidin-1-yl)-6-[(1-methylimidazol-4-yl)methyl]-1,3,5-triazin-2-amine

C18H22FN9O — CID 58367407

IUPACN-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-(3-methoxyazetidin-1-yl)-6-[(1-methylimidazol-4-yl)methyl]-1,3,5-triazin-2-amine
SMILESCOC1CN(c2nc(Cc3cn(C)cn3)nc(N[C@@H](C)c3ncc(F)cn3)n2)C1
InChIInChI=1S/C18H22FN9O/c1-11(16-20-5-12(19)6-21-16)23-17-24-15(4-13-7-27(2)10-22-13)25-18(26-17)28-8-14(9-28)29-3/h5-7,10-11,14H,4,8-9H2,1-3H3,(H,23,24,25,26)/t11-/m0/s1
InChIKeyLEMRHQUPDIYUBN-NSHDSACASA-N
MW399.43 g/mol
LogP1.13
Rot. Bonds7

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

N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-(3-methoxyazetidin-1-yl)-6-[(1-methylimidazol-4-yl)methyl]-1,3,5-triazin-2-amine (PubChem CID 58367407) has the molecular formula C18H22FN9O and a molecular weight of 399.43 g/mol. Its IUPAC name is N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-(3-methoxyazetidin-1-yl)-6-[(1-methylimidazol-4-yl)methyl]-1,3,5-triazin-2-amine.

Molecular Properties

Compound NameN-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-(3-methoxyazetidin-1-yl)-6-[(1-methylimidazol-4-yl)methyl]-1,3,5-triazin-2-amine
PubChem CID58367407
Molecular FormulaC18H22FN9O
Molecular Weight399.43 g/mol
Exact Mass399.19
IUPAC NameN-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-(3-methoxyazetidin-1-yl)-6-[(1-methylimidazol-4-yl)methyl]-1,3,5-triazin-2-amine
SMILESCOC1CN(c2nc(Cc3cn(C)cn3)nc(N[C@@H](C)c3ncc(F)cn3)n2)C1
InChIInChI=1S/C18H22FN9O/c1-11(16-20-5-12(19)6-21-16)23-17-24-15(4-13-7-27(2)10-22-13)25-18(26-17)28-8-14(9-28)29-3/h5-7,10-11,14H,4,8-9H2,1-3H3,(H,23,24,25,26)/t11-/m0/s1
InChIKeyLEMRHQUPDIYUBN-NSHDSACASA-N
XLogP1.13
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-(3-methoxyazetidin-1-yl)-6-[(1-methylimidazol-4-yl)methyl]-1,3,5-triazin-2-amine?
The IUPAC name of N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-(3-methoxyazetidin-1-yl)-6-[(1-methylimidazol-4-yl)methyl]-1,3,5-triazin-2-amine (CID 58367407) is N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-(3-methoxyazetidin-1-yl)-6-[(1-methylimidazol-4-yl)methyl]-1,3,5-triazin-2-amine.
What is the SMILES notation for N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-(3-methoxyazetidin-1-yl)-6-[(1-methylimidazol-4-yl)methyl]-1,3,5-triazin-2-amine?
The canonical SMILES for N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-(3-methoxyazetidin-1-yl)-6-[(1-methylimidazol-4-yl)methyl]-1,3,5-triazin-2-amine is COC1CN(c2nc(Cc3cn(C)cn3)nc(N[C@@H](C)c3ncc(F)cn3)n2)C1.
What is the InChIKey of N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-(3-methoxyazetidin-1-yl)-6-[(1-methylimidazol-4-yl)methyl]-1,3,5-triazin-2-amine?
The InChIKey is LEMRHQUPDIYUBN-NSHDSACASA-N. The full InChI is InChI=1S/C18H22FN9O/c1-11(16-20-5-12(19)6-21-16)23-17-24-15(4-13-7-27(2)10-22-13)25-18(26-17)28-8-14(9-28)29-3/h5-7,10-11,14H,4,8-9H2,1-3H3,(H,23,24,25,26)/t11-/m0/s1.
What are the key properties of N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-(3-methoxyazetidin-1-yl)-6-[(1-methylimidazol-4-yl)methyl]-1,3,5-triazin-2-amine?
N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-(3-methoxyazetidin-1-yl)-6-[(1-methylimidazol-4-yl)methyl]-1,3,5-triazin-2-amine has a molecular weight of 399.43 g/mol, XLogP of 1.13, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-(3-methoxyazetidin-1-yl)-6-[(1-methylimidazol-4-yl)methyl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 58367407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).