3-(difluoromethoxy)-5-[2-(3-fluorocyclobutyl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]pyridin-2-amine

C20H22F3N5O2 — CID 135188743

IUPAC3-(difluoromethoxy)-5-[2-(3-fluorocyclobutyl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]pyridin-2-amine
SMILESNc1ncc(-c2cc(N3C[C@@H]4CC[C@H]3CO4)nc(C3CC(F)C3)n2)cc1OC(F)F
InChIInChI=1S/C20H22F3N5O2/c21-12-3-10(4-12)19-26-15(11-5-16(30-20(22)23)18(24)25-7-11)6-17(27-19)28-8-14-2-1-13(28)9-29-14/h5-7,10,12-14,20H,1-4,8-9H2,(H2,24,25)/t10?,12?,13-,14-/m0/s1
InChIKeyJWJSERMILXUMTP-FFKWVLBGSA-N
MW421.42 g/mol
LogP3.31
Rot. Bonds5

About 3-(difluoromethoxy)-5-[2-(3-fluorocyclobutyl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]pyridin-2-amine

3-(difluoromethoxy)-5-[2-(3-fluorocyclobutyl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]pyridin-2-amine (PubChem CID 135188743) has the molecular formula C20H22F3N5O2 and a molecular weight of 421.42 g/mol. Its IUPAC name is 3-(difluoromethoxy)-5-[2-(3-fluorocyclobutyl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]pyridin-2-amine.

Molecular Properties

Compound Name3-(difluoromethoxy)-5-[2-(3-fluorocyclobutyl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]pyridin-2-amine
PubChem CID135188743
Molecular FormulaC20H22F3N5O2
Molecular Weight421.42 g/mol
Exact Mass421.17
IUPAC Name3-(difluoromethoxy)-5-[2-(3-fluorocyclobutyl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]pyridin-2-amine
SMILESNc1ncc(-c2cc(N3C[C@@H]4CC[C@H]3CO4)nc(C3CC(F)C3)n2)cc1OC(F)F
InChIInChI=1S/C20H22F3N5O2/c21-12-3-10(4-12)19-26-15(11-5-16(30-20(22)23)18(24)25-7-11)6-17(27-19)28-8-14-2-1-13(28)9-29-14/h5-7,10,12-14,20H,1-4,8-9H2,(H2,24,25)/t10?,12?,13-,14-/m0/s1
InChIKeyJWJSERMILXUMTP-FFKWVLBGSA-N
XLogP3.31
TPSA86.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-(difluoromethoxy)-5-[2-(3-fluorocyclobutyl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]pyridin-2-amine with MolForge

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Related Compounds

5-[2-cyclopropyl-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine
CID 123252960
5-[2-(1-bicyclo[2.2.2]octanyl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine
CID 154931395
5-[2-(6,6-difluoro-3-azabicyclo[3.2.0]heptan-3-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine
CID 135188749
5-[2-(azetidin-1-yl)-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine
CID 123637376
5-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine
CID 123912970
5-[2-cyclopropyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]-3-(1-pyridin-2-ylethoxy)pyridin-2-amine
CID 134505813
5-[2-cyclopropyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]-3-[1-(2-methylpyrazol-3-yl)ethoxy]pyridin-2-amine
CID 135188685
3-(difluoromethoxy)-5-[2-[(3R)-3-fluorocyclopentyl]-6-(1,4-oxazepan-4-yl)pyrimidin-4-yl]pyridin-2-amine
CID 127037511
5-[2-cyclopropyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-3-[1-(1H-imidazol-2-yl)ethoxy]pyridin-2-amine
CID 134505791
5-[2-cyclopropyl-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]-3-[1-(1-methylpyrazol-3-yl)ethoxy]pyridin-2-amine
CID 123548351
5-[2-(2-azabicyclo[2.1.1]hexan-2-yl)-6-[(4R)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine
CID 130357391
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

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-5-[2-(3-fluorocyclobutyl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]pyridin-2-amine?
The IUPAC name of 3-(difluoromethoxy)-5-[2-(3-fluorocyclobutyl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]pyridin-2-amine (CID 135188743) is 3-(difluoromethoxy)-5-[2-(3-fluorocyclobutyl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]pyridin-2-amine.
What is the SMILES notation for 3-(difluoromethoxy)-5-[2-(3-fluorocyclobutyl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]pyridin-2-amine?
The canonical SMILES for 3-(difluoromethoxy)-5-[2-(3-fluorocyclobutyl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]pyridin-2-amine is Nc1ncc(-c2cc(N3C[C@@H]4CC[C@H]3CO4)nc(C3CC(F)C3)n2)cc1OC(F)F.
What is the InChIKey of 3-(difluoromethoxy)-5-[2-(3-fluorocyclobutyl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]pyridin-2-amine?
The InChIKey is JWJSERMILXUMTP-FFKWVLBGSA-N. The full InChI is InChI=1S/C20H22F3N5O2/c21-12-3-10(4-12)19-26-15(11-5-16(30-20(22)23)18(24)25-7-11)6-17(27-19)28-8-14-2-1-13(28)9-29-14/h5-7,10,12-14,20H,1-4,8-9H2,(H2,24,25)/t10?,12?,13-,14-/m0/s1.
What are the key properties of 3-(difluoromethoxy)-5-[2-(3-fluorocyclobutyl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]pyridin-2-amine?
3-(difluoromethoxy)-5-[2-(3-fluorocyclobutyl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]pyridin-2-amine has a molecular weight of 421.42 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-5-[2-(3-fluorocyclobutyl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]pyrimidin-4-yl]pyridin-2-amine is sourced from PubChem (CID 135188743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).