tert-butyl 4-[1-[6-(2-acetylmorpholin-4-yl)-2-methoxypyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate

C29H38N6O5 — CID 135279339

IUPACtert-butyl 4-[1-[6-(2-acetylmorpholin-4-yl)-2-methoxypyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate
SMILESCOc1nc(N2CCOC(C(C)=O)C2)cc(-n2ncc3cc(C)c(C4CCN(C(=O)OC(C)(C)C)CC4)cc32)n1
InChIInChI=1S/C29H38N6O5/c1-18-13-21-16-30-35(23(21)14-22(18)20-7-9-33(10-8-20)28(37)40-29(3,4)5)26-15-25(31-27(32-26)38-6)34-11-12-39-24(17-34)19(2)36/h13-16,20,24H,7-12,17H2,1-6H3
InChIKeyAVWWLZOBOXZMAY-UHFFFAOYSA-N
MW550.66 g/mol
LogP4.04
Rot. Bonds5

About tert-butyl 4-[1-[6-(2-acetylmorpholin-4-yl)-2-methoxypyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate

tert-butyl 4-[1-[6-(2-acetylmorpholin-4-yl)-2-methoxypyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate (PubChem CID 135279339) has the molecular formula C29H38N6O5 and a molecular weight of 550.66 g/mol. Its IUPAC name is tert-butyl 4-[1-[6-(2-acetylmorpholin-4-yl)-2-methoxypyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[6-(2-acetylmorpholin-4-yl)-2-methoxypyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate
PubChem CID135279339
Molecular FormulaC29H38N6O5
Molecular Weight550.66 g/mol
Exact Mass550.29
IUPAC Nametert-butyl 4-[1-[6-(2-acetylmorpholin-4-yl)-2-methoxypyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate
SMILESCOc1nc(N2CCOC(C(C)=O)C2)cc(-n2ncc3cc(C)c(C4CCN(C(=O)OC(C)(C)C)CC4)cc32)n1
InChIInChI=1S/C29H38N6O5/c1-18-13-21-16-30-35(23(21)14-22(18)20-7-9-33(10-8-20)28(37)40-29(3,4)5)26-15-25(31-27(32-26)38-6)34-11-12-39-24(17-34)19(2)36/h13-16,20,24H,7-12,17H2,1-6H3
InChIKeyAVWWLZOBOXZMAY-UHFFFAOYSA-N
XLogP4.04
TPSA111.91 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.66
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

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-[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 (3S,4R)-3-fluoro-4-[1-[6-[(2R)-2-(hydroxymethyl)morpholin-4-yl]-2-methoxypyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate
CID 142743296
tert-butyl 4-[1-[6-(3-hydroxyazetidin-1-yl)-2-methylpyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate
CID 135279355
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
4-[1-[2-methoxy-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylic acid
CID 155347101
[(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
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
(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
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 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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[6-(2-acetylmorpholin-4-yl)-2-methoxypyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[6-(2-acetylmorpholin-4-yl)-2-methoxypyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate (CID 135279339) is tert-butyl 4-[1-[6-(2-acetylmorpholin-4-yl)-2-methoxypyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[6-(2-acetylmorpholin-4-yl)-2-methoxypyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[6-(2-acetylmorpholin-4-yl)-2-methoxypyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate is COc1nc(N2CCOC(C(C)=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-(2-acetylmorpholin-4-yl)-2-methoxypyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate?
The InChIKey is AVWWLZOBOXZMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O5/c1-18-13-21-16-30-35(23(21)14-22(18)20-7-9-33(10-8-20)28(37)40-29(3,4)5)26-15-25(31-27(32-26)38-6)34-11-12-39-24(17-34)19(2)36/h13-16,20,24H,7-12,17H2,1-6H3.
What are the key properties of tert-butyl 4-[1-[6-(2-acetylmorpholin-4-yl)-2-methoxypyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate?
tert-butyl 4-[1-[6-(2-acetylmorpholin-4-yl)-2-methoxypyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate has a molecular weight of 550.66 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[6-(2-acetylmorpholin-4-yl)-2-methoxypyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate is sourced from PubChem (CID 135279339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).