2-[[(3S,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine

C15H23FN4O2 — CID 97364824

IUPAC2-[[(3S,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine
SMILESCN(C)CCO[C@H]1CN(c2ncc(F)cn2)[C@@H]2CCCO[C@H]12
InChIInChI=1S/C15H23FN4O2/c1-19(2)5-7-21-13-10-20(12-4-3-6-22-14(12)13)15-17-8-11(16)9-18-15/h8-9,12-14H,3-7,10H2,1-2H3/t12-,13+,14+/m1/s1
InChIKeyXAKZHBWMTRSBSF-RDBSUJKOSA-N
MW310.37 g/mol
LogP0.93
Rot. Bonds5

About 2-[[(3S,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine

2-[[(3S,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine (PubChem CID 97364824) has the molecular formula C15H23FN4O2 and a molecular weight of 310.37 g/mol. Its IUPAC name is 2-[[(3S,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[[(3S,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine
PubChem CID97364824
Molecular FormulaC15H23FN4O2
Molecular Weight310.37 g/mol
Exact Mass310.18
IUPAC Name2-[[(3S,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine
SMILESCN(C)CCO[C@H]1CN(c2ncc(F)cn2)[C@@H]2CCCO[C@H]12
InChIInChI=1S/C15H23FN4O2/c1-19(2)5-7-21-13-10-20(12-4-3-6-22-14(12)13)15-17-8-11(16)9-18-15/h8-9,12-14H,3-7,10H2,1-2H3/t12-,13+,14+/m1/s1
InChIKeyXAKZHBWMTRSBSF-RDBSUJKOSA-N
XLogP0.93
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[(3S,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine with MolForge

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Related Compounds

(4aS,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365446
(3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-(oxan-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97366194
2-[[(3aS,5R,7aS)-1-(5-methylpyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide
CID 97387201
1-[(3S,3aS,7aR)-3-[methyl(pyrimidin-5-ylmethyl)amino]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-methoxyethanone
CID 97387616
(4R,4aS,7aS)-6-ethyl-1-(5-fluoropyrimidin-2-yl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
CID 97423170
(3S,3aS,7aR)-1-(cyclopropylmethyl)-N-methyl-N-(pyrimidin-5-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine
CID 97461402
(4aR,7aS)-4-(5-fluoropyrimidin-2-yl)-6-(3-methylbutyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 97510735
(4aR,7aS)-6-(cyclobutylmethyl)-4-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 97510736
(4aR,7aS)-4-(5-fluoropyrimidin-2-yl)-6-(oxolan-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 118739391
2-[[(3aS,7aS)-1-(5-methylpyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide
CID 127021116
(3-Endo)-8-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octan-3-ol
CID 50951084
(5R,9R)-2-(5-fluoropyrimidin-2-yl)-9-pyrrolidin-1-yl-6-oxa-2-azaspiro[4.5]decane
CID 97475584

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[[(3S,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine (CID 97364824) is 2-[[(3S,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[[(3S,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[[(3S,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine is CN(C)CCO[C@H]1CN(c2ncc(F)cn2)[C@@H]2CCCO[C@H]12.
What is the InChIKey of 2-[[(3S,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine?
The InChIKey is XAKZHBWMTRSBSF-RDBSUJKOSA-N. The full InChI is InChI=1S/C15H23FN4O2/c1-19(2)5-7-21-13-10-20(12-4-3-6-22-14(12)13)15-17-8-11(16)9-18-15/h8-9,12-14H,3-7,10H2,1-2H3/t12-,13+,14+/m1/s1.
What are the key properties of 2-[[(3S,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine?
2-[[(3S,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine has a molecular weight of 310.37 g/mol, XLogP of 0.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylethanamine is sourced from PubChem (CID 97364824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).