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

C19H22F2N8O — CID 75162298

IUPAC5-fluoro-2-N-[1-(5-fluoro-2-pyridinyl)ethyl]-4-N-(1-methylimidazol-4-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine
SMILESCC(Nc1nc(Nc2cn(C)cn2)c(F)c(N2CCOCC2)n1)c1ccc(F)cn1
InChIInChI=1S/C19H22F2N8O/c1-12(14-4-3-13(20)9-22-14)24-19-26-17(25-15-10-28(2)11-23-15)16(21)18(27-19)29-5-7-30-8-6-29/h3-4,9-12H,5-8H2,1-2H3,(H2,24,25,26,27)
InChIKeyKCEWLRPLDUJSBV-UHFFFAOYSA-N
MW416.44 g/mol
LogP2.64
Rot. Bonds6

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

5-fluoro-2-N-[1-(5-fluoro-2-pyridinyl)ethyl]-4-N-(1-methylimidazol-4-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine (PubChem CID 75162298) has the molecular formula C19H22F2N8O and a molecular weight of 416.44 g/mol. Its IUPAC name is 5-fluoro-2-N-[1-(5-fluoro-2-pyridinyl)ethyl]-4-N-(1-methylimidazol-4-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-fluoro-2-N-[1-(5-fluoro-2-pyridinyl)ethyl]-4-N-(1-methylimidazol-4-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine
PubChem CID75162298
Molecular FormulaC19H22F2N8O
Molecular Weight416.44 g/mol
Exact Mass416.19
IUPAC Name5-fluoro-2-N-[1-(5-fluoro-2-pyridinyl)ethyl]-4-N-(1-methylimidazol-4-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine
SMILESCC(Nc1nc(Nc2cn(C)cn2)c(F)c(N2CCOCC2)n1)c1ccc(F)cn1
InChIInChI=1S/C19H22F2N8O/c1-12(14-4-3-13(20)9-22-14)24-19-26-17(25-15-10-28(2)11-23-15)16(21)18(27-19)29-5-7-30-8-6-29/h3-4,9-12H,5-8H2,1-2H3,(H2,24,25,26,27)
InChIKeyKCEWLRPLDUJSBV-UHFFFAOYSA-N
XLogP2.64
TPSA93.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-N-[1-(5-fluoro-2-pyridinyl)ethyl]-4-N-(1-methylimidazol-4-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine?
The IUPAC name of 5-fluoro-2-N-[1-(5-fluoro-2-pyridinyl)ethyl]-4-N-(1-methylimidazol-4-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine (CID 75162298) is 5-fluoro-2-N-[1-(5-fluoro-2-pyridinyl)ethyl]-4-N-(1-methylimidazol-4-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-fluoro-2-N-[1-(5-fluoro-2-pyridinyl)ethyl]-4-N-(1-methylimidazol-4-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine?
The canonical SMILES for 5-fluoro-2-N-[1-(5-fluoro-2-pyridinyl)ethyl]-4-N-(1-methylimidazol-4-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine is CC(Nc1nc(Nc2cn(C)cn2)c(F)c(N2CCOCC2)n1)c1ccc(F)cn1.
What is the InChIKey of 5-fluoro-2-N-[1-(5-fluoro-2-pyridinyl)ethyl]-4-N-(1-methylimidazol-4-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine?
The InChIKey is KCEWLRPLDUJSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N8O/c1-12(14-4-3-13(20)9-22-14)24-19-26-17(25-15-10-28(2)11-23-15)16(21)18(27-19)29-5-7-30-8-6-29/h3-4,9-12H,5-8H2,1-2H3,(H2,24,25,26,27).
What are the key properties of 5-fluoro-2-N-[1-(5-fluoro-2-pyridinyl)ethyl]-4-N-(1-methylimidazol-4-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine?
5-fluoro-2-N-[1-(5-fluoro-2-pyridinyl)ethyl]-4-N-(1-methylimidazol-4-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine has a molecular weight of 416.44 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-N-[1-(5-fluoro-2-pyridinyl)ethyl]-4-N-(1-methylimidazol-4-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 75162298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).