N-[(1S,5S,6R,7S)-6-[[5-fluoro-4-(methylamino)pyrimidin-2-yl]amino]-2-oxabicyclo[3.2.0]heptan-7-yl]acetamide

C13H18FN5O2 — CID 164637093

IUPACN-[(1S,5S,6R,7S)-6-[[5-fluoro-4-(methylamino)pyrimidin-2-yl]amino]-2-oxabicyclo[3.2.0]heptan-7-yl]acetamide
SMILESCNc1nc(N[C@@H]2[C@@H]3CCO[C@@H]3[C@H]2NC(C)=O)ncc1F
InChIInChI=1S/C13H18FN5O2/c1-6(20)17-10-9(7-3-4-21-11(7)10)18-13-16-5-8(14)12(15-2)19-13/h5,7,9-11H,3-4H2,1-2H3,(H,17,20)(H2,15,16,18,19)/t7-,9+,10-,11-/m0/s1
InChIKeyKKQLFAXNRDJARL-VFRUTBLMSA-N
MW295.32 g/mol
LogP0.36
Rot. Bonds4

About N-[(1S,5S,6R,7S)-6-[[5-fluoro-4-(methylamino)pyrimidin-2-yl]amino]-2-oxabicyclo[3.2.0]heptan-7-yl]acetamide

N-[(1S,5S,6R,7S)-6-[[5-fluoro-4-(methylamino)pyrimidin-2-yl]amino]-2-oxabicyclo[3.2.0]heptan-7-yl]acetamide (PubChem CID 164637093) has the molecular formula C13H18FN5O2 and a molecular weight of 295.32 g/mol. Its IUPAC name is N-[(1S,5S,6R,7S)-6-[[5-fluoro-4-(methylamino)pyrimidin-2-yl]amino]-2-oxabicyclo[3.2.0]heptan-7-yl]acetamide.

Molecular Properties

Compound NameN-[(1S,5S,6R,7S)-6-[[5-fluoro-4-(methylamino)pyrimidin-2-yl]amino]-2-oxabicyclo[3.2.0]heptan-7-yl]acetamide
PubChem CID164637093
Molecular FormulaC13H18FN5O2
Molecular Weight295.32 g/mol
Exact Mass295.14
IUPAC NameN-[(1S,5S,6R,7S)-6-[[5-fluoro-4-(methylamino)pyrimidin-2-yl]amino]-2-oxabicyclo[3.2.0]heptan-7-yl]acetamide
SMILESCNc1nc(N[C@@H]2[C@@H]3CCO[C@@H]3[C@H]2NC(C)=O)ncc1F
InChIInChI=1S/C13H18FN5O2/c1-6(20)17-10-9(7-3-4-21-11(7)10)18-13-16-5-8(14)12(15-2)19-13/h5,7,9-11H,3-4H2,1-2H3,(H,17,20)(H2,15,16,18,19)/t7-,9+,10-,11-/m0/s1
InChIKeyKKQLFAXNRDJARL-VFRUTBLMSA-N
XLogP0.36
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,5S,6R,7S)-6-[[5-fluoro-4-(methylamino)pyrimidin-2-yl]amino]-2-oxabicyclo[3.2.0]heptan-7-yl]acetamide?
The IUPAC name of N-[(1S,5S,6R,7S)-6-[[5-fluoro-4-(methylamino)pyrimidin-2-yl]amino]-2-oxabicyclo[3.2.0]heptan-7-yl]acetamide (CID 164637093) is N-[(1S,5S,6R,7S)-6-[[5-fluoro-4-(methylamino)pyrimidin-2-yl]amino]-2-oxabicyclo[3.2.0]heptan-7-yl]acetamide.
What is the SMILES notation for N-[(1S,5S,6R,7S)-6-[[5-fluoro-4-(methylamino)pyrimidin-2-yl]amino]-2-oxabicyclo[3.2.0]heptan-7-yl]acetamide?
The canonical SMILES for N-[(1S,5S,6R,7S)-6-[[5-fluoro-4-(methylamino)pyrimidin-2-yl]amino]-2-oxabicyclo[3.2.0]heptan-7-yl]acetamide is CNc1nc(N[C@@H]2[C@@H]3CCO[C@@H]3[C@H]2NC(C)=O)ncc1F.
What is the InChIKey of N-[(1S,5S,6R,7S)-6-[[5-fluoro-4-(methylamino)pyrimidin-2-yl]amino]-2-oxabicyclo[3.2.0]heptan-7-yl]acetamide?
The InChIKey is KKQLFAXNRDJARL-VFRUTBLMSA-N. The full InChI is InChI=1S/C13H18FN5O2/c1-6(20)17-10-9(7-3-4-21-11(7)10)18-13-16-5-8(14)12(15-2)19-13/h5,7,9-11H,3-4H2,1-2H3,(H,17,20)(H2,15,16,18,19)/t7-,9+,10-,11-/m0/s1.
What are the key properties of N-[(1S,5S,6R,7S)-6-[[5-fluoro-4-(methylamino)pyrimidin-2-yl]amino]-2-oxabicyclo[3.2.0]heptan-7-yl]acetamide?
N-[(1S,5S,6R,7S)-6-[[5-fluoro-4-(methylamino)pyrimidin-2-yl]amino]-2-oxabicyclo[3.2.0]heptan-7-yl]acetamide has a molecular weight of 295.32 g/mol, XLogP of 0.36, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5S,6R,7S)-6-[[5-fluoro-4-(methylamino)pyrimidin-2-yl]amino]-2-oxabicyclo[3.2.0]heptan-7-yl]acetamide is sourced from PubChem (CID 164637093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).