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

C28H36N6O4 — CID 153284226

IUPACtert-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
SMILESCc1nc(N2C[C@H]3C[C@@H]2CO3)cc(-n2ncc3cc(C)c([C@H]4CCN(C(=O)OC(C)(C)C)C[C@H]4O)cc32)n1
InChIInChI=1S/C28H36N6O4/c1-16-8-18-12-29-34(26-11-25(30-17(2)31-26)33-13-20-9-19(33)15-37-20)23(18)10-22(16)21-6-7-32(14-24(21)35)27(36)38-28(3,4)5/h8,10-12,19-21,24,35H,6-7,9,13-15H2,1-5H3/t19-,20-,21-,24-/m1/s1
InChIKeyBVPSZGGMLINMPF-GECPAALWSA-N
MW520.63 g/mol
LogP3.50
Rot. Bonds3

About 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

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 (PubChem CID 153284226) has the molecular formula C28H36N6O4 and a molecular weight of 520.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID153284226
Molecular FormulaC28H36N6O4
Molecular Weight520.63 g/mol
Exact Mass520.28
IUPAC Nametert-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
SMILESCc1nc(N2C[C@H]3C[C@@H]2CO3)cc(-n2ncc3cc(C)c([C@H]4CCN(C(=O)OC(C)(C)C)C[C@H]4O)cc32)n1
InChIInChI=1S/C28H36N6O4/c1-16-8-18-12-29-34(26-11-25(30-17(2)31-26)33-13-20-9-19(33)15-37-20)23(18)10-22(16)21-6-7-32(14-24(21)35)27(36)38-28(3,4)5/h8,10-12,19-21,24,35H,6-7,9,13-15H2,1-5H3/t19-,20-,21-,24-/m1/s1
InChIKeyBVPSZGGMLINMPF-GECPAALWSA-N
XLogP3.50
TPSA105.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.63
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
2-[3-fluoro-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]piperidin-1-yl]acetic acid
CID 155347117
(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-[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
tert-butyl 4-[1-[6-(3-hydroxyazetidin-1-yl)-2-methylpyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate
CID 135279355
(1R,4R)-5-[2-methyl-6-[5-methyl-6-[1-(oxetan-3-yl)piperidin-4-yl]indazol-1-yl]pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
CID 153284202
(1S,4S)-5-[2-methyl-6-[5-methyl-6-[1-(oxetan-3-yl)piperidin-4-yl]indazol-1-yl]pyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
CID 153284271
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
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
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
5-[6-[6-(3-fluoropiperidin-4-yl)-5-methylindazol-1-yl]-2-methylpyrimidin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane;sulfane;hydrochloride
CID 158084025
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(N2C[C@H]3C[C@@H]2CO3)cc(-n2ncc3cc(C)c([C@H]4CCN(C(=O)OC(C)(C)C)C[C@H]4O)cc32)n1.
What is the InChIKey of 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?
The InChIKey is BVPSZGGMLINMPF-GECPAALWSA-N. The full InChI is InChI=1S/C28H36N6O4/c1-16-8-18-12-29-34(26-11-25(30-17(2)31-26)33-13-20-9-19(33)15-37-20)23(18)10-22(16)21-6-7-32(14-24(21)35)27(36)38-28(3,4)5/h8,10-12,19-21,24,35H,6-7,9,13-15H2,1-5H3/t19-,20-,21-,24-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 520.63 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 153284226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).