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

C27H34N6O4 — CID 135273929

IUPAC4-[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
SMILESCOc1nc(N2CC3CC2CO3)cc(-n2ncc3cc(C)c(C4CCN(C5CCOC5)CC4O)cc32)n1
InChIInChI=1S/C27H34N6O4/c1-16-7-17-11-28-33(26-10-25(29-27(30-26)35-2)32-12-20-8-19(32)15-37-20)23(17)9-22(16)21-3-5-31(13-24(21)34)18-4-6-36-14-18/h7,9-11,18-21,24,34H,3-6,8,12-15H2,1-2H3
InChIKeyVGDQYLMIYXFGTM-UHFFFAOYSA-N
MW506.61 g/mol
LogP2.05
Rot. Bonds5

About 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

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 (PubChem CID 135273929) has the molecular formula C27H34N6O4 and a molecular weight of 506.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID135273929
Molecular FormulaC27H34N6O4
Molecular Weight506.61 g/mol
Exact Mass506.26
IUPAC Name4-[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
SMILESCOc1nc(N2CC3CC2CO3)cc(-n2ncc3cc(C)c(C4CCN(C5CCOC5)CC4O)cc32)n1
InChIInChI=1S/C27H34N6O4/c1-16-7-17-11-28-33(26-10-25(29-27(30-26)35-2)32-12-20-8-19(32)15-37-20)23(17)9-22(16)21-3-5-31(13-24(21)34)18-4-6-36-14-18/h7,9-11,18-21,24,34H,3-6,8,12-15H2,1-2H3
InChIKeyVGDQYLMIYXFGTM-UHFFFAOYSA-N
XLogP2.05
TPSA98.00 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.61
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

(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
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
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
1-[(3S,4R)-3-fluoro-4-[1-[2-methoxy-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-5-methylindazol-6-yl]piperidin-1-yl]propan-2-ol
CID 153284201
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
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
(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
(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
(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-[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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1nc(N2CC3CC2CO3)cc(-n2ncc3cc(C)c(C4CCN(C5CCOC5)CC4O)cc32)n1.
What is the InChIKey of 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?
The InChIKey is VGDQYLMIYXFGTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O4/c1-16-7-17-11-28-33(26-10-25(29-27(30-26)35-2)32-12-20-8-19(32)15-37-20)23(17)9-22(16)21-3-5-31(13-24(21)34)18-4-6-36-14-18/h7,9-11,18-21,24,34H,3-6,8,12-15H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 506.61 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135273929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).