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

C22H24F4N6O2 — CID 135188749

IUPAC5-[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
SMILESNc1ncc(-c2cc(N3C[C@@H]4CC[C@H]3CO4)nc(N3CC4CC(F)(F)C4C3)n2)cc1OC(F)F
InChIInChI=1S/C22H24F4N6O2/c23-20(24)34-17-3-11(6-28-19(17)27)16-4-18(32-8-14-2-1-13(32)10-33-14)30-21(29-16)31-7-12-5-22(25,26)15(12)9-31/h3-4,6,12-15,20H,1-2,5,7-10H2,(H2,27,28)/t12?,13-,14-,15?/m0/s1
InChIKeyUIPXJJPEKOLVTR-GQKFXUNGSA-N
MW480.47 g/mol
LogP3.18
Rot. Bonds5

About 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

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 (PubChem CID 135188749) has the molecular formula C22H24F4N6O2 and a molecular weight of 480.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID135188749
Molecular FormulaC22H24F4N6O2
Molecular Weight480.47 g/mol
Exact Mass480.19
IUPAC Name5-[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
SMILESNc1ncc(-c2cc(N3C[C@@H]4CC[C@H]3CO4)nc(N3CC4CC(F)(F)C4C3)n2)cc1OC(F)F
InChIInChI=1S/C22H24F4N6O2/c23-20(24)34-17-3-11(6-28-19(17)27)16-4-18(32-8-14-2-1-13(32)10-33-14)30-21(29-16)31-7-12-5-22(25,26)15(12)9-31/h3-4,6,12-15,20H,1-2,5,7-10H2,(H2,27,28)/t12?,13-,14-,15?/m0/s1
InChIKeyUIPXJJPEKOLVTR-GQKFXUNGSA-N
XLogP3.18
TPSA89.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.47
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1ncc(-c2cc(N3C[C@@H]4CC[C@H]3CO4)nc(N3CC4CC(F)(F)C4C3)n2)cc1OC(F)F.
What is the InChIKey of 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?
The InChIKey is UIPXJJPEKOLVTR-GQKFXUNGSA-N. The full InChI is InChI=1S/C22H24F4N6O2/c23-20(24)34-17-3-11(6-28-19(17)27)16-4-18(32-8-14-2-1-13(32)10-33-14)30-21(29-16)31-7-12-5-22(25,26)15(12)9-31/h3-4,6,12-15,20H,1-2,5,7-10H2,(H2,27,28)/t12?,13-,14-,15?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 480.47 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135188749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).