5-[2-methoxy-6-[5-methyl-6-[1-(oxetan-3-yl)piperidin-4-yl]indazol-1-yl]pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.2]octane

C27H34N6O3 — CID 135274034

IUPAC5-[2-methoxy-6-[5-methyl-6-[1-(oxetan-3-yl)piperidin-4-yl]indazol-1-yl]pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.2]octane
SMILESCOc1nc(N2CC3CCC2CO3)cc(-n2ncc3cc(C)c(C4CCN(C5COC5)CC4)cc32)n1
InChIInChI=1S/C27H34N6O3/c1-17-9-19-12-28-33(24(19)10-23(17)18-5-7-31(8-6-18)21-14-35-15-21)26-11-25(29-27(30-26)34-2)32-13-22-4-3-20(32)16-36-22/h9-12,18,20-22H,3-8,13-16H2,1-2H3
InChIKeyGEWOIGWTVPIZDS-UHFFFAOYSA-N
MW490.61 g/mol
LogP3.08
Rot. Bonds5

About 5-[2-methoxy-6-[5-methyl-6-[1-(oxetan-3-yl)piperidin-4-yl]indazol-1-yl]pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.2]octane

5-[2-methoxy-6-[5-methyl-6-[1-(oxetan-3-yl)piperidin-4-yl]indazol-1-yl]pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.2]octane (PubChem CID 135274034) has the molecular formula C27H34N6O3 and a molecular weight of 490.61 g/mol. Its IUPAC name is 5-[2-methoxy-6-[5-methyl-6-[1-(oxetan-3-yl)piperidin-4-yl]indazol-1-yl]pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name5-[2-methoxy-6-[5-methyl-6-[1-(oxetan-3-yl)piperidin-4-yl]indazol-1-yl]pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.2]octane
PubChem CID135274034
Molecular FormulaC27H34N6O3
Molecular Weight490.61 g/mol
Exact Mass490.27
IUPAC Name5-[2-methoxy-6-[5-methyl-6-[1-(oxetan-3-yl)piperidin-4-yl]indazol-1-yl]pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.2]octane
SMILESCOc1nc(N2CC3CCC2CO3)cc(-n2ncc3cc(C)c(C4CCN(C5COC5)CC4)cc32)n1
InChIInChI=1S/C27H34N6O3/c1-17-9-19-12-28-33(24(19)10-23(17)18-5-7-31(8-6-18)21-14-35-15-21)26-11-25(29-27(30-26)34-2)32-13-22-4-3-20(32)16-36-22/h9-12,18,20-22H,3-8,13-16H2,1-2H3
InChIKeyGEWOIGWTVPIZDS-UHFFFAOYSA-N
XLogP3.08
TPSA77.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 5-[2-methoxy-6-[5-methyl-6-[1-(oxetan-3-yl)piperidin-4-yl]indazol-1-yl]pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.2]octane with MolForge

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Related Compounds

(1S,4S)-5-[2-methyl-6-[5-methyl-6-[1-(oxetan-3-yl)piperidin-4-yl]indazol-1-yl]pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
CID 153284271
(1R,4R)-5-[2-methyl-6-[5-methyl-6-[1-(oxetan-3-yl)piperidin-4-yl]indazol-1-yl]pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
CID 153284202
[4-[2-methoxy-6-[5-methyl-6-[1-(oxetan-3-yl)piperidin-4-yl]indazol-1-yl]pyrimidin-4-yl]-5-methylmorpholin-2-yl]methanol
CID 135262637
[(2R)-4-[2-methoxy-6-[5-methyl-6-[1-(oxetan-3-yl)piperidin-4-yl]indazol-1-yl]pyrimidin-4-yl]morpholin-2-yl]methanol
CID 126485821
5-[2-methoxy-6-(5-methyl-6-piperidin-4-ylindazol-1-yl)pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane;sulfane
CID 169425912
4-[1-[2-methoxy-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]-5-methylindazol-6-yl]-1-(oxolan-3-yl)piperidin-3-ol
CID 135273929
(3S,4S)-4-[1-[2-methoxy-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-5-methylindazol-6-yl]-1-(oxolan-3-yl)piperidin-3-ol
CID 153284174
(1S,4S)-5-[6-[6-[(3S,4R)-3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methoxypyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
CID 153284198
(3R)-1-[2-methoxy-6-[5-methyl-6-[1-(oxolan-3-yl)piperidin-4-yl]indazol-1-yl]pyrimidin-4-yl]pyrrolidin-3-ol
CID 135276553
1-[2-methoxy-6-[5-methyl-6-[1-(oxolan-3-yl)piperidin-4-yl]indazol-1-yl]pyrimidin-4-yl]-3-methylazetidin-3-ol
CID 135276546
4-[1-[2-methoxy-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]-5-methylindazol-6-yl]-1-(oxetan-3-yl)-3,6-dihydro-2H-pyridin-5-ol
CID 155371160
(2S)-2-methyl-4-[2-methyl-6-[5-methyl-6-[1-(oxetan-3-yl)piperidin-4-yl]indazol-1-yl]pyrimidin-4-yl]morpholine
CID 126485757

Frequently Asked Questions

What is the IUPAC name of 5-[2-methoxy-6-[5-methyl-6-[1-(oxetan-3-yl)piperidin-4-yl]indazol-1-yl]pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.2]octane?
The IUPAC name of 5-[2-methoxy-6-[5-methyl-6-[1-(oxetan-3-yl)piperidin-4-yl]indazol-1-yl]pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.2]octane (CID 135274034) is 5-[2-methoxy-6-[5-methyl-6-[1-(oxetan-3-yl)piperidin-4-yl]indazol-1-yl]pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.2]octane.
What is the SMILES notation for 5-[2-methoxy-6-[5-methyl-6-[1-(oxetan-3-yl)piperidin-4-yl]indazol-1-yl]pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.2]octane?
The canonical SMILES for 5-[2-methoxy-6-[5-methyl-6-[1-(oxetan-3-yl)piperidin-4-yl]indazol-1-yl]pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.2]octane is COc1nc(N2CC3CCC2CO3)cc(-n2ncc3cc(C)c(C4CCN(C5COC5)CC4)cc32)n1.
What is the InChIKey of 5-[2-methoxy-6-[5-methyl-6-[1-(oxetan-3-yl)piperidin-4-yl]indazol-1-yl]pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.2]octane?
The InChIKey is GEWOIGWTVPIZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O3/c1-17-9-19-12-28-33(24(19)10-23(17)18-5-7-31(8-6-18)21-14-35-15-21)26-11-25(29-27(30-26)34-2)32-13-22-4-3-20(32)16-36-22/h9-12,18,20-22H,3-8,13-16H2,1-2H3.
What are the key properties of 5-[2-methoxy-6-[5-methyl-6-[1-(oxetan-3-yl)piperidin-4-yl]indazol-1-yl]pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.2]octane?
5-[2-methoxy-6-[5-methyl-6-[1-(oxetan-3-yl)piperidin-4-yl]indazol-1-yl]pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.2]octane has a molecular weight of 490.61 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-methoxy-6-[5-methyl-6-[1-(oxetan-3-yl)piperidin-4-yl]indazol-1-yl]pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.2]octane is sourced from PubChem (CID 135274034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).