4-[1-[6-[1-(hydroxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-methylpyrimidin-4-yl]-5-methylindazol-6-yl]oxan-3-ol

C24H29N5O4 — CID 135274048

IUPAC4-[1-[6-[1-(hydroxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-methylpyrimidin-4-yl]-5-methylindazol-6-yl]oxan-3-ol
SMILESCc1nc(N2CC3(CO)CC2CO3)cc(-n2ncc3cc(C)c(C4CCOCC4O)cc32)n1
InChIInChI=1S/C24H29N5O4/c1-14-5-16-9-25-29(20(16)6-19(14)18-3-4-32-11-21(18)31)23-7-22(26-15(2)27-23)28-12-24(13-30)8-17(28)10-33-24/h5-7,9,17-18,21,30-31H,3-4,8,10-13H2,1-2H3
InChIKeySROWAZAFLWZGIR-UHFFFAOYSA-N
MW451.53 g/mol
LogP1.64
Rot. Bonds4

About 4-[1-[6-[1-(hydroxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-methylpyrimidin-4-yl]-5-methylindazol-6-yl]oxan-3-ol

4-[1-[6-[1-(hydroxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-methylpyrimidin-4-yl]-5-methylindazol-6-yl]oxan-3-ol (PubChem CID 135274048) has the molecular formula C24H29N5O4 and a molecular weight of 451.53 g/mol. Its IUPAC name is 4-[1-[6-[1-(hydroxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-methylpyrimidin-4-yl]-5-methylindazol-6-yl]oxan-3-ol.

Molecular Properties

Compound Name4-[1-[6-[1-(hydroxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-methylpyrimidin-4-yl]-5-methylindazol-6-yl]oxan-3-ol
PubChem CID135274048
Molecular FormulaC24H29N5O4
Molecular Weight451.53 g/mol
Exact Mass451.22
IUPAC Name4-[1-[6-[1-(hydroxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-methylpyrimidin-4-yl]-5-methylindazol-6-yl]oxan-3-ol
SMILESCc1nc(N2CC3(CO)CC2CO3)cc(-n2ncc3cc(C)c(C4CCOCC4O)cc32)n1
InChIInChI=1S/C24H29N5O4/c1-14-5-16-9-25-29(20(16)6-19(14)18-3-4-32-11-21(18)31)23-7-22(26-15(2)27-23)28-12-24(13-30)8-17(28)10-33-24/h5-7,9,17-18,21,30-31H,3-4,8,10-13H2,1-2H3
InChIKeySROWAZAFLWZGIR-UHFFFAOYSA-N
XLogP1.64
TPSA105.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[1-[6-[1-(hydroxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-methylpyrimidin-4-yl]-5-methylindazol-6-yl]oxan-3-ol with MolForge

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Related Compounds

[(1R,4R)-5-[2-methyl-6-[5-methyl-6-(oxan-4-yl)indazol-1-yl]pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]methanol
CID 153284329
[(2S)-4-[6-[6-(3-fluorooxan-4-yl)-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]morpholin-2-yl]methanol
CID 126485740
6-(3-fluorooxan-4-yl)-5-methyl-1-[2-methyl-6-(3-methylazetidin-1-yl)pyrimidin-4-yl]indazole
CID 163525707
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
1-[6-[6-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]azetidin-3-ol
CID 135276355
[(2S)-4-[6-[6-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]morpholin-2-yl]methanol;sulfane
CID 162189720
methane;4-[5-methyl-1-[2-methyl-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]indazol-6-yl]piperidin-3-ol
CID 162043422
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
[(2S)-4-[2-methyl-6-[5-methyl-6-(oxan-3-yl)indazol-1-yl]pyrimidin-4-yl]morpholin-2-yl]methanol
CID 126485704
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
4-[2-methyl-6-[5-methyl-6-(oxan-4-yl)indazol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylic acid
CID 146441155

Frequently Asked Questions

What is the IUPAC name of 4-[1-[6-[1-(hydroxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-methylpyrimidin-4-yl]-5-methylindazol-6-yl]oxan-3-ol?
The IUPAC name of 4-[1-[6-[1-(hydroxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-methylpyrimidin-4-yl]-5-methylindazol-6-yl]oxan-3-ol (CID 135274048) is 4-[1-[6-[1-(hydroxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-methylpyrimidin-4-yl]-5-methylindazol-6-yl]oxan-3-ol.
What is the SMILES notation for 4-[1-[6-[1-(hydroxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-methylpyrimidin-4-yl]-5-methylindazol-6-yl]oxan-3-ol?
The canonical SMILES for 4-[1-[6-[1-(hydroxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-methylpyrimidin-4-yl]-5-methylindazol-6-yl]oxan-3-ol is Cc1nc(N2CC3(CO)CC2CO3)cc(-n2ncc3cc(C)c(C4CCOCC4O)cc32)n1.
What is the InChIKey of 4-[1-[6-[1-(hydroxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-methylpyrimidin-4-yl]-5-methylindazol-6-yl]oxan-3-ol?
The InChIKey is SROWAZAFLWZGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O4/c1-14-5-16-9-25-29(20(16)6-19(14)18-3-4-32-11-21(18)31)23-7-22(26-15(2)27-23)28-12-24(13-30)8-17(28)10-33-24/h5-7,9,17-18,21,30-31H,3-4,8,10-13H2,1-2H3.
What are the key properties of 4-[1-[6-[1-(hydroxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-methylpyrimidin-4-yl]-5-methylindazol-6-yl]oxan-3-ol?
4-[1-[6-[1-(hydroxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-methylpyrimidin-4-yl]-5-methylindazol-6-yl]oxan-3-ol has a molecular weight of 451.53 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[6-[1-(hydroxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-methylpyrimidin-4-yl]-5-methylindazol-6-yl]oxan-3-ol is sourced from PubChem (CID 135274048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).