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

C16H17FN4O2 — CID 155902316

IUPAC(3S,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESFc1cnc(N2C[C@H](Oc3cccnc3)[C@H]3OCCC[C@H]32)nc1
InChIInChI=1S/C16H17FN4O2/c17-11-7-19-16(20-8-11)21-10-14(15-13(21)4-2-6-22-15)23-12-3-1-5-18-9-12/h1,3,5,7-9,13-15H,2,4,6,10H2/t13-,14+,15+/m1/s1
InChIKeyJOGNTRCPRZVVCP-ILXRZTDVSA-N
MW316.34 g/mol
LogP1.83
Rot. Bonds3

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

(3S,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (PubChem CID 155902316) has the molecular formula C16H17FN4O2 and a molecular weight of 316.34 g/mol. Its IUPAC name is (3S,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.

Molecular Properties

Compound Name(3S,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
PubChem CID155902316
Molecular FormulaC16H17FN4O2
Molecular Weight316.34 g/mol
Exact Mass316.13
IUPAC Name(3S,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESFc1cnc(N2C[C@H](Oc3cccnc3)[C@H]3OCCC[C@H]32)nc1
InChIInChI=1S/C16H17FN4O2/c17-11-7-19-16(20-8-11)21-10-14(15-13(21)4-2-6-22-15)23-12-3-1-5-18-9-12/h1,3,5,7-9,13-15H,2,4,6,10H2/t13-,14+,15+/m1/s1
InChIKeyJOGNTRCPRZVVCP-ILXRZTDVSA-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,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole with MolForge

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Related Compounds

(1S,5S)-tert-butyl 3-(5-methyl-6-(2-methylpyridin-3-yloxy)pyrimidin-4-yloxy)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 54585570
ethyl (1R,5S)-3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 76309729
2,2,2-trifluoroethyl (1R,5S)-3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 76309730
propan-2-yl (1R,5S)-3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 76327867
tert-butyl (1R,5S)-3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 76335131
(2S)-4-(imidazo[1,5-a]pyridin-1-ylmethyl)-2-(phenoxymethyl)morpholine
CID 127031500
(2S)-4-(imidazo[1,2-a]pyridin-2-ylmethyl)-2-(phenoxymethyl)morpholine
CID 127032082
3-(difluoromethoxy)-5-[2-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]-6-morpholin-4-ylpyrimidin-4-yl]pyridin-2-amine
CID 117688763
US10100057, Example 86
CID 122506574
4-[7-(1-Phenoxyethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]morpholine
CID 3417674
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

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The IUPAC name of (3S,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (CID 155902316) is (3S,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.
What is the SMILES notation for (3S,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The canonical SMILES for (3S,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is Fc1cnc(N2C[C@H](Oc3cccnc3)[C@H]3OCCC[C@H]32)nc1.
What is the InChIKey of (3S,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The InChIKey is JOGNTRCPRZVVCP-ILXRZTDVSA-N. The full InChI is InChI=1S/C16H17FN4O2/c17-11-7-19-16(20-8-11)21-10-14(15-13(21)4-2-6-22-15)23-12-3-1-5-18-9-12/h1,3,5,7-9,13-15H,2,4,6,10H2/t13-,14+,15+/m1/s1.
What are the key properties of (3S,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
(3S,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-pyridin-3-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,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is sourced from PubChem (CID 155902316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).