3-(1-fluoroethoxy)-5-[2-methylsulfinyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine

C17H20FN5O3S — CID 170245520

IUPAC3-(1-fluoroethoxy)-5-[2-methylsulfinyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine
SMILESCC(F)Oc1cc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(S(C)=O)n2)cnc1N
InChIInChI=1S/C17H20FN5O3S/c1-9(18)26-14-3-10(6-20-16(14)19)13-5-15(22-17(21-13)27(2)24)23-7-12-4-11(23)8-25-12/h3,5-6,9,11-12H,4,7-8H2,1-2H3,(H2,19,20)/t9?,11-,12-,27?/m0/s1
InChIKeyLEZPADXDPVFFML-MLZCYROCSA-N
MW393.44 g/mol
LogP1.53
Rot. Bonds5

About 3-(1-fluoroethoxy)-5-[2-methylsulfinyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine

3-(1-fluoroethoxy)-5-[2-methylsulfinyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine (PubChem CID 170245520) has the molecular formula C17H20FN5O3S and a molecular weight of 393.44 g/mol. Its IUPAC name is 3-(1-fluoroethoxy)-5-[2-methylsulfinyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine.

Molecular Properties

Compound Name3-(1-fluoroethoxy)-5-[2-methylsulfinyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine
PubChem CID170245520
Molecular FormulaC17H20FN5O3S
Molecular Weight393.44 g/mol
Exact Mass393.13
IUPAC Name3-(1-fluoroethoxy)-5-[2-methylsulfinyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine
SMILESCC(F)Oc1cc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(S(C)=O)n2)cnc1N
InChIInChI=1S/C17H20FN5O3S/c1-9(18)26-14-3-10(6-20-16(14)19)13-5-15(22-17(21-13)27(2)24)23-7-12-4-11(23)8-25-12/h3,5-6,9,11-12H,4,7-8H2,1-2H3,(H2,19,20)/t9?,11-,12-,27?/m0/s1
InChIKeyLEZPADXDPVFFML-MLZCYROCSA-N
XLogP1.53
TPSA103.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-(1-fluoroethoxy)-5-[2-methylsulfinyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1-fluoroethoxy)-5-[2-methylsulfinyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine?
The IUPAC name of 3-(1-fluoroethoxy)-5-[2-methylsulfinyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine (CID 170245520) is 3-(1-fluoroethoxy)-5-[2-methylsulfinyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine.
What is the SMILES notation for 3-(1-fluoroethoxy)-5-[2-methylsulfinyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine?
The canonical SMILES for 3-(1-fluoroethoxy)-5-[2-methylsulfinyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine is CC(F)Oc1cc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(S(C)=O)n2)cnc1N.
What is the InChIKey of 3-(1-fluoroethoxy)-5-[2-methylsulfinyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine?
The InChIKey is LEZPADXDPVFFML-MLZCYROCSA-N. The full InChI is InChI=1S/C17H20FN5O3S/c1-9(18)26-14-3-10(6-20-16(14)19)13-5-15(22-17(21-13)27(2)24)23-7-12-4-11(23)8-25-12/h3,5-6,9,11-12H,4,7-8H2,1-2H3,(H2,19,20)/t9?,11-,12-,27?/m0/s1.
What are the key properties of 3-(1-fluoroethoxy)-5-[2-methylsulfinyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine?
3-(1-fluoroethoxy)-5-[2-methylsulfinyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine has a molecular weight of 393.44 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-fluoroethoxy)-5-[2-methylsulfinyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine is sourced from PubChem (CID 170245520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).