tert-butyl 4-[1-[6-(3-hydroxyazetidin-1-yl)-2-methylpyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate

C26H34N6O3 — CID 135279355

IUPACtert-butyl 4-[1-[6-(3-hydroxyazetidin-1-yl)-2-methylpyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate
SMILESCc1nc(N2CC(O)C2)cc(-n2ncc3cc(C)c(C4CCN(C(=O)OC(C)(C)C)CC4)cc32)n1
InChIInChI=1S/C26H34N6O3/c1-16-10-19-13-27-32(24-12-23(28-17(2)29-24)31-14-20(33)15-31)22(19)11-21(16)18-6-8-30(9-7-18)25(34)35-26(3,4)5/h10-13,18,20,33H,6-9,14-15H2,1-5H3
InChIKeyUSPSBOYIFWPLDT-UHFFFAOYSA-N
MW478.60 g/mol
LogP3.73
Rot. Bonds3

About tert-butyl 4-[1-[6-(3-hydroxyazetidin-1-yl)-2-methylpyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate

tert-butyl 4-[1-[6-(3-hydroxyazetidin-1-yl)-2-methylpyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate (PubChem CID 135279355) has the molecular formula C26H34N6O3 and a molecular weight of 478.60 g/mol. Its IUPAC name is tert-butyl 4-[1-[6-(3-hydroxyazetidin-1-yl)-2-methylpyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[6-(3-hydroxyazetidin-1-yl)-2-methylpyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate
PubChem CID135279355
Molecular FormulaC26H34N6O3
Molecular Weight478.60 g/mol
Exact Mass478.27
IUPAC Nametert-butyl 4-[1-[6-(3-hydroxyazetidin-1-yl)-2-methylpyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate
SMILESCc1nc(N2CC(O)C2)cc(-n2ncc3cc(C)c(C4CCN(C(=O)OC(C)(C)C)CC4)cc32)n1
InChIInChI=1S/C26H34N6O3/c1-16-10-19-13-27-32(24-12-23(28-17(2)29-24)31-14-20(33)15-31)22(19)11-21(16)18-6-8-30(9-7-18)25(34)35-26(3,4)5/h10-13,18,20,33H,6-9,14-15H2,1-5H3
InChIKeyUSPSBOYIFWPLDT-UHFFFAOYSA-N
XLogP3.73
TPSA96.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.60
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 4-[1-[2-methoxy-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate
CID 135273745
tert-butyl 4-[5-methyl-1-[2-methyl-6-[2-[[(2R)-oxan-2-yl]oxymethyl]morpholin-4-yl]pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylate
CID 126485833
tert-butyl 4-[1-[2-methoxy-6-[(2S)-2-methylmorpholin-4-yl]pyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate
CID 126485892
tert-butyl 4-[1-[6-(2-acetylmorpholin-4-yl)-2-methoxypyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate
CID 135279339
tert-butyl 4-[5-methyl-1-[2-methyl-6-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylate
CID 135262508
4-[5-methyl-1-[2-methyl-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylic acid
CID 155347059
tert-butyl (3S,4R)-3-fluoro-4-[5-methyl-1-[2-methyl-6-[3-(oxan-2-yloxy)azetidin-1-yl]pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylate
CID 142743298
tert-butyl (3S,4R)-3-hydroxy-4-[5-methyl-1-[2-methyl-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylate
CID 153284226
1-[1-[6-(3-hydroxyazetidin-1-yl)-2-methylpyrimidin-4-yl]-5-methylindazol-6-yl]piperidin-4-ol
CID 126485876
tert-butyl (3S,4R)-3-fluoro-4-[5-methyl-1-[2-methyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylate
CID 153284297
tert-butyl 4-[1-[2-cyclopropyl-6-[3-(oxan-2-yloxy)azetidin-1-yl]pyrimidin-4-yl]-5-methylindazol-6-yl]-3-fluoropiperidine-1-carboxylate
CID 146441164
(3R)-1-[1-[6-(3-hydroxyazetidin-1-yl)-2-methylpyrimidin-4-yl]-5-methylindazol-6-yl]pyrrolidin-3-ol
CID 126485747

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[6-(3-hydroxyazetidin-1-yl)-2-methylpyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[6-(3-hydroxyazetidin-1-yl)-2-methylpyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate (CID 135279355) is tert-butyl 4-[1-[6-(3-hydroxyazetidin-1-yl)-2-methylpyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[6-(3-hydroxyazetidin-1-yl)-2-methylpyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[6-(3-hydroxyazetidin-1-yl)-2-methylpyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate is Cc1nc(N2CC(O)C2)cc(-n2ncc3cc(C)c(C4CCN(C(=O)OC(C)(C)C)CC4)cc32)n1.
What is the InChIKey of tert-butyl 4-[1-[6-(3-hydroxyazetidin-1-yl)-2-methylpyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate?
The InChIKey is USPSBOYIFWPLDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O3/c1-16-10-19-13-27-32(24-12-23(28-17(2)29-24)31-14-20(33)15-31)22(19)11-21(16)18-6-8-30(9-7-18)25(34)35-26(3,4)5/h10-13,18,20,33H,6-9,14-15H2,1-5H3.
What are the key properties of tert-butyl 4-[1-[6-(3-hydroxyazetidin-1-yl)-2-methylpyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate?
tert-butyl 4-[1-[6-(3-hydroxyazetidin-1-yl)-2-methylpyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate has a molecular weight of 478.60 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[6-(3-hydroxyazetidin-1-yl)-2-methylpyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate is sourced from PubChem (CID 135279355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).