2-[4-[[4-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]imidazol-1-yl]acetonitrile

C18H20FN11O — CID 44548071

About 2-[4-[[4-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]imidazol-1-yl]acetonitrile

2-[4-[[4-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]imidazol-1-yl]acetonitrile (PubChem CID 44548071) has the molecular formula C18H20FN11O and a molecular weight of 425.43 g/mol. Its IUPAC name is 2-[4-[[4-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]imidazol-1-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[[4-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]imidazol-1-yl]acetonitrile
• PubChem CID: 44548071
• Molecular Formula: C18H20FN11O
• Molecular Weight: 425.43 g/mol
• Exact Mass: 425.18
• IUPAC Name: 2-[4-[[4-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]imidazol-1-yl]acetonitrile
• SMILES: C[C@H](Nc1nc(Nc2cn(CC#N)cn2)nc(N2CCOCC2)n1)c1ncc(F)cn1
• InChI: InChI=1S/C18H20FN11O/c1-12(15-21-8-13(19)9-22-15)24-16-26-17(25-14-10-29(3-2-20)11-23-14)28-18(27-16)30-4-6-31-7-5-30/h8-12H,3-7H2,1H3,(H2,24,25,26,27,28)/t12-/m0/s1
• InChIKey: KXUIUVNFFKIUOY-LBPRGKRZSA-N
• XLogP: 1.27
• TPSA: 142.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.43
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]imidazol-1-yl]acetonitrile?

The IUPAC name of 2-[4-[[4-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]imidazol-1-yl]acetonitrile (CID 44548071) is 2-[4-[[4-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]imidazol-1-yl]acetonitrile.

What is the SMILES notation for 2-[4-[[4-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]imidazol-1-yl]acetonitrile?

The canonical SMILES for 2-[4-[[4-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]imidazol-1-yl]acetonitrile is C[C@H](Nc1nc(Nc2cn(CC#N)cn2)nc(N2CCOCC2)n1)c1ncc(F)cn1.

What is the InChIKey of 2-[4-[[4-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]imidazol-1-yl]acetonitrile?

The InChIKey is KXUIUVNFFKIUOY-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H20FN11O/c1-12(15-21-8-13(19)9-22-15)24-16-26-17(25-14-10-29(3-2-20)11-23-14)28-18(27-16)30-4-6-31-7-5-30/h8-12H,3-7H2,1H3,(H2,24,25,26,27,28)/t12-/m0/s1.

What are the key properties of 2-[4-[[4-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]imidazol-1-yl]acetonitrile?

2-[4-[[4-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]imidazol-1-yl]acetonitrile has a molecular weight of 425.43 g/mol, XLogP of 1.27, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]imidazol-1-yl]acetonitrile is sourced from PubChem (CID 44548071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).