(3S,3aR,7aS)-1-(5-fluoropyrimidin-2-yl)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

C16H17FN4O2 — CID 125184686

IUPAC(3S,3aR,7aS)-1-(5-fluoropyrimidin-2-yl)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESFc1cnc(N2C[C@H](Oc3ccccn3)[C@@H]3OCCC[C@@H]32)nc1
InChIInChI=1S/C16H17FN4O2/c17-11-8-19-16(20-9-11)21-10-13(15-12(21)4-3-7-22-15)23-14-5-1-2-6-18-14/h1-2,5-6,8-9,12-13,15H,3-4,7,10H2/t12-,13-,15+/m0/s1
InChIKeyIJSMWXRFWXYJTO-KCQAQPDRSA-N
MW316.34 g/mol
LogP1.83
Rot. Bonds3

About (3S,3aR,7aS)-1-(5-fluoropyrimidin-2-yl)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

(3S,3aR,7aS)-1-(5-fluoropyrimidin-2-yl)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (PubChem CID 125184686) has the molecular formula C16H17FN4O2 and a molecular weight of 316.34 g/mol. Its IUPAC name is (3S,3aR,7aS)-1-(5-fluoropyrimidin-2-yl)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.

Molecular Properties

Compound Name(3S,3aR,7aS)-1-(5-fluoropyrimidin-2-yl)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
PubChem CID125184686
Molecular FormulaC16H17FN4O2
Molecular Weight316.34 g/mol
Exact Mass316.13
IUPAC Name(3S,3aR,7aS)-1-(5-fluoropyrimidin-2-yl)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESFc1cnc(N2C[C@H](Oc3ccccn3)[C@@H]3OCCC[C@@H]32)nc1
InChIInChI=1S/C16H17FN4O2/c17-11-8-19-16(20-9-11)21-10-13(15-12(21)4-3-7-22-15)23-14-5-1-2-6-18-14/h1-2,5-6,8-9,12-13,15H,3-4,7,10H2/t12-,13-,15+/m0/s1
InChIKeyIJSMWXRFWXYJTO-KCQAQPDRSA-N
XLogP1.83
TPSA60.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3S,3aR,7aS)-1-(5-fluoropyrimidin-2-yl)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole with MolForge

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Related Compounds

(2S)-4-(imidazo[1,5-a]pyridin-1-ylmethyl)-2-(phenoxymethyl)morpholine
CID 127031500
N-[4-(3-morpholin-4-ylpropoxy)phenyl]-4-pyrrol-1-ylpyrimidin-2-amine
CID 142745760
N-[4-(3-morpholin-4-ylpropoxy)phenyl]-4-pyrrolidin-1-ylpyrimidin-2-amine
CID 142745771
4-[7-Phenyl-4-(pyridin-3-ylmethoxy)-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]morpholine
CID 162379282
(4aR,7aS)-6-[(4-methoxyphenyl)methyl]-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 97377525
(3S,3aS,7aR)-N,N-dimethyl-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-1-carboxamide
CID 97380858
(7R,8aS)-2-(5-fluoropyrimidin-2-yl)-7-pyridin-3-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 97386247
(3aS,5S,7aS)-5-(pyridin-2-ylmethoxymethyl)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97387079
(4aS,7S,7aR)-4-(6-methoxypyrimidin-4-yl)-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97388251
(3R,3aS,7aR)-3-[(3-fluoro-2-pyridinyl)oxy]-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97388355
[(3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrimidin-2-ylmethanone
CID 97419640
(3aS,5R,7aS)-1-(5-fluoropyrimidin-2-yl)-5-(pyridin-3-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97460635

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,7aS)-1-(5-fluoropyrimidin-2-yl)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The IUPAC name of (3S,3aR,7aS)-1-(5-fluoropyrimidin-2-yl)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (CID 125184686) is (3S,3aR,7aS)-1-(5-fluoropyrimidin-2-yl)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.
What is the SMILES notation for (3S,3aR,7aS)-1-(5-fluoropyrimidin-2-yl)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The canonical SMILES for (3S,3aR,7aS)-1-(5-fluoropyrimidin-2-yl)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is Fc1cnc(N2C[C@H](Oc3ccccn3)[C@@H]3OCCC[C@@H]32)nc1.
What is the InChIKey of (3S,3aR,7aS)-1-(5-fluoropyrimidin-2-yl)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The InChIKey is IJSMWXRFWXYJTO-KCQAQPDRSA-N. The full InChI is InChI=1S/C16H17FN4O2/c17-11-8-19-16(20-9-11)21-10-13(15-12(21)4-3-7-22-15)23-14-5-1-2-6-18-14/h1-2,5-6,8-9,12-13,15H,3-4,7,10H2/t12-,13-,15+/m0/s1.
What are the key properties of (3S,3aR,7aS)-1-(5-fluoropyrimidin-2-yl)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
(3S,3aR,7aS)-1-(5-fluoropyrimidin-2-yl)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole has a molecular weight of 316.34 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,7aS)-1-(5-fluoropyrimidin-2-yl)-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is sourced from PubChem (CID 125184686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).