(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

C26H32N6O2 — CID 153284202

IUPAC(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
SMILESCc1nc(N2C[C@H]3C[C@@H]2CO3)cc(-n2ncc3cc(C)c(C4CCN(C5COC5)CC4)cc32)n1
InChIInChI=1S/C26H32N6O2/c1-16-7-19-11-27-32(24(19)9-23(16)18-3-5-30(6-4-18)21-13-33-14-21)26-10-25(28-17(2)29-26)31-12-22-8-20(31)15-34-22/h7,9-11,18,20-22H,3-6,8,12-15H2,1-2H3/t20-,22-/m1/s1
InChIKeyWEFOIYZTSMWGJJ-IFMALSPDSA-N
MW460.58 g/mol
LogP2.99
Rot. Bonds4

About (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

(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 (PubChem CID 153284202) has the molecular formula C26H32N6O2 and a molecular weight of 460.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID153284202
Molecular FormulaC26H32N6O2
Molecular Weight460.58 g/mol
Exact Mass460.26
IUPAC Name(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
SMILESCc1nc(N2C[C@H]3C[C@@H]2CO3)cc(-n2ncc3cc(C)c(C4CCN(C5COC5)CC4)cc32)n1
InChIInChI=1S/C26H32N6O2/c1-16-7-19-11-27-32(24(19)9-23(16)18-3-5-30(6-4-18)21-13-33-14-21)26-10-25(28-17(2)29-26)31-12-22-8-20(31)15-34-22/h7,9-11,18,20-22H,3-6,8,12-15H2,1-2H3/t20-,22-/m1/s1
InChIKeyWEFOIYZTSMWGJJ-IFMALSPDSA-N
XLogP2.99
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (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 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
5-[6-[6-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane;methane;sulfane
CID 161142080
(1S,4S)-5-[6-[5-chloro-6-[1-(oxolan-3-yl)piperidin-4-yl]indazol-1-yl]-2-methylpyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
CID 153284237
5-[6-[6-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
CID 152990529
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
methane;4-[5-methyl-1-[2-methyl-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]indazol-6-yl]-1-[(3S)-oxolan-3-yl]piperidin-3-ol;sulfane
CID 157212306
(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
5-[6-(5-chloro-6-piperidin-4-ylindazol-1-yl)-2-methylpyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
CID 135273487
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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nc(N2C[C@H]3C[C@@H]2CO3)cc(-n2ncc3cc(C)c(C4CCN(C5COC5)CC4)cc32)n1.
What is the InChIKey of (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?
The InChIKey is WEFOIYZTSMWGJJ-IFMALSPDSA-N. The full InChI is InChI=1S/C26H32N6O2/c1-16-7-19-11-27-32(24(19)9-23(16)18-3-5-30(6-4-18)21-13-33-14-21)26-10-25(28-17(2)29-26)31-12-22-8-20(31)15-34-22/h7,9-11,18,20-22H,3-6,8,12-15H2,1-2H3/t20-,22-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 460.58 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 153284202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).