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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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).