(1S,5S,6R,7S)-6-N-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-7-N,7-N-dimethyl-2-oxabicyclo[3.2.0]heptane-6,7-diamine

C16H24FN5O2 — CID 133264730

IUPAC(1S,5S,6R,7S)-6-N-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-7-N,7-N-dimethyl-2-oxabicyclo[3.2.0]heptane-6,7-diamine
SMILESCN(C)[C@H]1[C@H](Nc2ncc(F)c(N3CCOCC3)n2)[C@@H]2CCO[C@@H]21
InChIInChI=1S/C16H24FN5O2/c1-21(2)13-12(10-3-6-24-14(10)13)19-16-18-9-11(17)15(20-16)22-4-7-23-8-5-22/h9-10,12-14H,3-8H2,1-2H3,(H,18,19,20)/t10-,12+,13-,14-/m0/s1
InChIKeyLZTDQIOQGPBWQD-GHYVTOPFSA-N
MW337.40 g/mol
LogP0.58
Rot. Bonds4

About (1S,5S,6R,7S)-6-N-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-7-N,7-N-dimethyl-2-oxabicyclo[3.2.0]heptane-6,7-diamine

(1S,5S,6R,7S)-6-N-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-7-N,7-N-dimethyl-2-oxabicyclo[3.2.0]heptane-6,7-diamine (PubChem CID 133264730) has the molecular formula C16H24FN5O2 and a molecular weight of 337.40 g/mol. Its IUPAC name is (1S,5S,6R,7S)-6-N-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-7-N,7-N-dimethyl-2-oxabicyclo[3.2.0]heptane-6,7-diamine.

Molecular Properties

Compound Name(1S,5S,6R,7S)-6-N-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-7-N,7-N-dimethyl-2-oxabicyclo[3.2.0]heptane-6,7-diamine
PubChem CID133264730
Molecular FormulaC16H24FN5O2
Molecular Weight337.40 g/mol
Exact Mass337.19
IUPAC Name(1S,5S,6R,7S)-6-N-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-7-N,7-N-dimethyl-2-oxabicyclo[3.2.0]heptane-6,7-diamine
SMILESCN(C)[C@H]1[C@H](Nc2ncc(F)c(N3CCOCC3)n2)[C@@H]2CCO[C@@H]21
InChIInChI=1S/C16H24FN5O2/c1-21(2)13-12(10-3-6-24-14(10)13)19-16-18-9-11(17)15(20-16)22-4-7-23-8-5-22/h9-10,12-14H,3-8H2,1-2H3,(H,18,19,20)/t10-,12+,13-,14-/m0/s1
InChIKeyLZTDQIOQGPBWQD-GHYVTOPFSA-N
XLogP0.58
TPSA62.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S,5S,6R,7S)-6-N-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-7-N,7-N-dimethyl-2-oxabicyclo[3.2.0]heptane-6,7-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R,7S)-6-N-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-7-N,7-N-dimethyl-2-oxabicyclo[3.2.0]heptane-6,7-diamine?
The IUPAC name of (1S,5S,6R,7S)-6-N-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-7-N,7-N-dimethyl-2-oxabicyclo[3.2.0]heptane-6,7-diamine (CID 133264730) is (1S,5S,6R,7S)-6-N-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-7-N,7-N-dimethyl-2-oxabicyclo[3.2.0]heptane-6,7-diamine.
What is the SMILES notation for (1S,5S,6R,7S)-6-N-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-7-N,7-N-dimethyl-2-oxabicyclo[3.2.0]heptane-6,7-diamine?
The canonical SMILES for (1S,5S,6R,7S)-6-N-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-7-N,7-N-dimethyl-2-oxabicyclo[3.2.0]heptane-6,7-diamine is CN(C)[C@H]1[C@H](Nc2ncc(F)c(N3CCOCC3)n2)[C@@H]2CCO[C@@H]21.
What is the InChIKey of (1S,5S,6R,7S)-6-N-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-7-N,7-N-dimethyl-2-oxabicyclo[3.2.0]heptane-6,7-diamine?
The InChIKey is LZTDQIOQGPBWQD-GHYVTOPFSA-N. The full InChI is InChI=1S/C16H24FN5O2/c1-21(2)13-12(10-3-6-24-14(10)13)19-16-18-9-11(17)15(20-16)22-4-7-23-8-5-22/h9-10,12-14H,3-8H2,1-2H3,(H,18,19,20)/t10-,12+,13-,14-/m0/s1.
What are the key properties of (1S,5S,6R,7S)-6-N-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-7-N,7-N-dimethyl-2-oxabicyclo[3.2.0]heptane-6,7-diamine?
(1S,5S,6R,7S)-6-N-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-7-N,7-N-dimethyl-2-oxabicyclo[3.2.0]heptane-6,7-diamine has a molecular weight of 337.40 g/mol, XLogP of 0.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6R,7S)-6-N-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-7-N,7-N-dimethyl-2-oxabicyclo[3.2.0]heptane-6,7-diamine is sourced from PubChem (CID 133264730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).