5-fluoro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine

C18H21F2N9O — CID 46175553

IUPAC5-fluoro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine
SMILESC[C@H](Nc1nc(Nc2cn(C)cn2)c(F)c(N2CCOCC2)n1)c1ncc(F)cn1
InChIInChI=1S/C18H21F2N9O/c1-11(15-21-7-12(19)8-22-15)24-18-26-16(25-13-9-28(2)10-23-13)14(20)17(27-18)29-3-5-30-6-4-29/h7-11H,3-6H2,1-2H3,(H2,24,25,26,27)/t11-/m0/s1
InChIKeyVGVBDZGSIIXHNC-NSHDSACASA-N
MW417.42 g/mol
LogP2.03
Rot. Bonds6

About 5-fluoro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine

5-fluoro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine (PubChem CID 46175553) has the molecular formula C18H21F2N9O and a molecular weight of 417.42 g/mol. Its IUPAC name is 5-fluoro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-fluoro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine
PubChem CID46175553
Molecular FormulaC18H21F2N9O
Molecular Weight417.42 g/mol
Exact Mass417.18
IUPAC Name5-fluoro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine
SMILESC[C@H](Nc1nc(Nc2cn(C)cn2)c(F)c(N2CCOCC2)n1)c1ncc(F)cn1
InChIInChI=1S/C18H21F2N9O/c1-11(15-21-7-12(19)8-22-15)24-18-26-16(25-13-9-28(2)10-23-13)14(20)17(27-18)29-3-5-30-6-4-29/h7-11H,3-6H2,1-2H3,(H2,24,25,26,27)/t11-/m0/s1
InChIKeyVGVBDZGSIIXHNC-NSHDSACASA-N
XLogP2.03
TPSA105.91 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine?
The IUPAC name of 5-fluoro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine (CID 46175553) is 5-fluoro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-fluoro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine?
The canonical SMILES for 5-fluoro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine is C[C@H](Nc1nc(Nc2cn(C)cn2)c(F)c(N2CCOCC2)n1)c1ncc(F)cn1.
What is the InChIKey of 5-fluoro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine?
The InChIKey is VGVBDZGSIIXHNC-NSHDSACASA-N. The full InChI is InChI=1S/C18H21F2N9O/c1-11(15-21-7-12(19)8-22-15)24-18-26-16(25-13-9-28(2)10-23-13)14(20)17(27-18)29-3-5-30-6-4-29/h7-11H,3-6H2,1-2H3,(H2,24,25,26,27)/t11-/m0/s1.
What are the key properties of 5-fluoro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine?
5-fluoro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine has a molecular weight of 417.42 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 46175553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).