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

C18H18F4N6O2 — CID 86304956

IUPAC5-[2-(3,3-difluoroazetidin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine
SMILESNc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CC(F)(F)C3)n2)cc1OC(F)F
InChIInChI=1S/C18H18F4N6O2/c19-16(20)30-13-1-9(4-24-15(13)23)12-3-14(28-5-11-2-10(28)6-29-11)26-17(25-12)27-7-18(21,22)8-27/h1,3-4,10-11,16H,2,5-8H2,(H2,23,24)/t10-,11-/m0/s1
InChIKeyDQRZBKUTWUKQTR-QWRGUYRKSA-N
MW426.37 g/mol
LogP2.15
Rot. Bonds5

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

5-[2-(3,3-difluoroazetidin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine (PubChem CID 86304956) has the molecular formula C18H18F4N6O2 and a molecular weight of 426.37 g/mol. Its IUPAC name is 5-[2-(3,3-difluoroazetidin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine.

Molecular Properties

Compound Name5-[2-(3,3-difluoroazetidin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine
PubChem CID86304956
Molecular FormulaC18H18F4N6O2
Molecular Weight426.37 g/mol
Exact Mass426.14
IUPAC Name5-[2-(3,3-difluoroazetidin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine
SMILESNc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CC(F)(F)C3)n2)cc1OC(F)F
InChIInChI=1S/C18H18F4N6O2/c19-16(20)30-13-1-9(4-24-15(13)23)12-3-14(28-5-11-2-10(28)6-29-11)26-17(25-12)27-7-18(21,22)8-27/h1,3-4,10-11,16H,2,5-8H2,(H2,23,24)/t10-,11-/m0/s1
InChIKeyDQRZBKUTWUKQTR-QWRGUYRKSA-N
XLogP2.15
TPSA89.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.37
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,3-difluoroazetidin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine?
The IUPAC name of 5-[2-(3,3-difluoroazetidin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine (CID 86304956) is 5-[2-(3,3-difluoroazetidin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine.
What is the SMILES notation for 5-[2-(3,3-difluoroazetidin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine?
The canonical SMILES for 5-[2-(3,3-difluoroazetidin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine is Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CC(F)(F)C3)n2)cc1OC(F)F.
What is the InChIKey of 5-[2-(3,3-difluoroazetidin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine?
The InChIKey is DQRZBKUTWUKQTR-QWRGUYRKSA-N. The full InChI is InChI=1S/C18H18F4N6O2/c19-16(20)30-13-1-9(4-24-15(13)23)12-3-14(28-5-11-2-10(28)6-29-11)26-17(25-12)27-7-18(21,22)8-27/h1,3-4,10-11,16H,2,5-8H2,(H2,23,24)/t10-,11-/m0/s1.
What are the key properties of 5-[2-(3,3-difluoroazetidin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine?
5-[2-(3,3-difluoroazetidin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine has a molecular weight of 426.37 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,3-difluoroazetidin-1-yl)-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-3-(difluoromethoxy)pyridin-2-amine is sourced from PubChem (CID 86304956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).