6-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-1-[2-methoxy-6-(4-propylpiperazin-1-yl)pyrimidin-4-yl]-5-methylindazole

C28H38FN7O2 — CID 135279661

IUPAC6-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-1-[2-methoxy-6-(4-propylpiperazin-1-yl)pyrimidin-4-yl]-5-methylindazole
SMILESCCCN1CCN(c2cc(-n3ncc4cc(C)c(C5CCN(C6COC6)CC5F)cc43)nc(OC)n2)CC1
InChIInChI=1S/C28H38FN7O2/c1-4-6-33-8-10-34(11-9-33)26-14-27(32-28(31-26)37-3)36-25-13-23(19(2)12-20(25)15-30-36)22-5-7-35(16-24(22)29)21-17-38-18-21/h12-15,21-22,24H,4-11,16-18H2,1-3H3
InChIKeyBNMTVXVKQUBCOU-UHFFFAOYSA-N
MW523.66 g/mol
LogP3.19
Rot. Bonds7

About 6-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-1-[2-methoxy-6-(4-propylpiperazin-1-yl)pyrimidin-4-yl]-5-methylindazole

6-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-1-[2-methoxy-6-(4-propylpiperazin-1-yl)pyrimidin-4-yl]-5-methylindazole (PubChem CID 135279661) has the molecular formula C28H38FN7O2 and a molecular weight of 523.66 g/mol. Its IUPAC name is 6-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-1-[2-methoxy-6-(4-propylpiperazin-1-yl)pyrimidin-4-yl]-5-methylindazole.

Molecular Properties

Compound Name6-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-1-[2-methoxy-6-(4-propylpiperazin-1-yl)pyrimidin-4-yl]-5-methylindazole
PubChem CID135279661
Molecular FormulaC28H38FN7O2
Molecular Weight523.66 g/mol
Exact Mass523.31
IUPAC Name6-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-1-[2-methoxy-6-(4-propylpiperazin-1-yl)pyrimidin-4-yl]-5-methylindazole
SMILESCCCN1CCN(c2cc(-n3ncc4cc(C)c(C5CCN(C6COC6)CC5F)cc43)nc(OC)n2)CC1
InChIInChI=1S/C28H38FN7O2/c1-4-6-33-8-10-34(11-9-33)26-14-27(32-28(31-26)37-3)36-25-13-23(19(2)12-20(25)15-30-36)22-5-7-35(16-24(22)29)21-17-38-18-21/h12-15,21-22,24H,4-11,16-18H2,1-3H3
InChIKeyBNMTVXVKQUBCOU-UHFFFAOYSA-N
XLogP3.19
TPSA71.78 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.66
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

(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
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
[(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-[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
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
[(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
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
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
6-[6-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-5-methylindazol-1-yl]-2-methoxypyrimidine-4-carboxylic acid
CID 175155646
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
[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

Frequently Asked Questions

What is the IUPAC name of 6-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-1-[2-methoxy-6-(4-propylpiperazin-1-yl)pyrimidin-4-yl]-5-methylindazole?
The IUPAC name of 6-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-1-[2-methoxy-6-(4-propylpiperazin-1-yl)pyrimidin-4-yl]-5-methylindazole (CID 135279661) is 6-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-1-[2-methoxy-6-(4-propylpiperazin-1-yl)pyrimidin-4-yl]-5-methylindazole.
What is the SMILES notation for 6-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-1-[2-methoxy-6-(4-propylpiperazin-1-yl)pyrimidin-4-yl]-5-methylindazole?
The canonical SMILES for 6-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-1-[2-methoxy-6-(4-propylpiperazin-1-yl)pyrimidin-4-yl]-5-methylindazole is CCCN1CCN(c2cc(-n3ncc4cc(C)c(C5CCN(C6COC6)CC5F)cc43)nc(OC)n2)CC1.
What is the InChIKey of 6-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-1-[2-methoxy-6-(4-propylpiperazin-1-yl)pyrimidin-4-yl]-5-methylindazole?
The InChIKey is BNMTVXVKQUBCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38FN7O2/c1-4-6-33-8-10-34(11-9-33)26-14-27(32-28(31-26)37-3)36-25-13-23(19(2)12-20(25)15-30-36)22-5-7-35(16-24(22)29)21-17-38-18-21/h12-15,21-22,24H,4-11,16-18H2,1-3H3.
What are the key properties of 6-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-1-[2-methoxy-6-(4-propylpiperazin-1-yl)pyrimidin-4-yl]-5-methylindazole?
6-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-1-[2-methoxy-6-(4-propylpiperazin-1-yl)pyrimidin-4-yl]-5-methylindazole has a molecular weight of 523.66 g/mol, XLogP of 3.19, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-1-[2-methoxy-6-(4-propylpiperazin-1-yl)pyrimidin-4-yl]-5-methylindazole is sourced from PubChem (CID 135279661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).