tert-butyl 4-[5-methyl-1-[2-methyl-6-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylate

C27H36N6O3 — CID 135262508

IUPACtert-butyl 4-[5-methyl-1-[2-methyl-6-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylate
SMILESCc1nc(N[C@H]2CCOC2)cc(-n2ncc3cc(C)c(C4CCN(C(=O)OC(C)(C)C)CC4)cc32)n1
InChIInChI=1S/C27H36N6O3/c1-17-12-20-15-28-33(25-14-24(29-18(2)30-25)31-21-8-11-35-16-21)23(20)13-22(17)19-6-9-32(10-7-19)26(34)36-27(3,4)5/h12-15,19,21H,6-11,16H2,1-5H3,(H,29,30,31)/t21-/m0/s1
InChIKeyBPARKTSRYSWCCZ-NRFANRHFSA-N
MW492.62 g/mol
LogP4.75
Rot. Bonds4

About tert-butyl 4-[5-methyl-1-[2-methyl-6-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylate

tert-butyl 4-[5-methyl-1-[2-methyl-6-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylate (PubChem CID 135262508) has the molecular formula C27H36N6O3 and a molecular weight of 492.62 g/mol. Its IUPAC name is tert-butyl 4-[5-methyl-1-[2-methyl-6-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-methyl-1-[2-methyl-6-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylate
PubChem CID135262508
Molecular FormulaC27H36N6O3
Molecular Weight492.62 g/mol
Exact Mass492.28
IUPAC Nametert-butyl 4-[5-methyl-1-[2-methyl-6-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylate
SMILESCc1nc(N[C@H]2CCOC2)cc(-n2ncc3cc(C)c(C4CCN(C(=O)OC(C)(C)C)CC4)cc32)n1
InChIInChI=1S/C27H36N6O3/c1-17-12-20-15-28-33(25-14-24(29-18(2)30-25)31-21-8-11-35-16-21)23(20)13-22(17)19-6-9-32(10-7-19)26(34)36-27(3,4)5/h12-15,19,21H,6-11,16H2,1-5H3,(H,29,30,31)/t21-/m0/s1
InChIKeyBPARKTSRYSWCCZ-NRFANRHFSA-N
XLogP4.75
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[5-methyl-1-[2-methyl-6-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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
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 4-[1-[6-(2-acetylmorpholin-4-yl)-2-methoxypyrimidin-4-yl]-5-methylindazol-6-yl]piperidine-1-carboxylate
CID 135279339
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
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
4-[2-methyl-6-[5-methyl-6-(oxan-4-yl)indazol-1-yl]pyrimidin-4-yl]piperazine-1-carboxylic acid
CID 146441155
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-[(6-chloro-2-methylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 121204750
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 3-fluoro-4-[5-methyl-1-[2-methyl-6-(3-phenylmethoxycyclobutyl)pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylate
CID 145234321

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-methyl-1-[2-methyl-6-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylate?
The IUPAC name of 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) is tert-butyl 4-[5-methyl-1-[2-methyl-6-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-methyl-1-[2-methyl-6-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-methyl-1-[2-methyl-6-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylate is Cc1nc(N[C@H]2CCOC2)cc(-n2ncc3cc(C)c(C4CCN(C(=O)OC(C)(C)C)CC4)cc32)n1.
What is the InChIKey of tert-butyl 4-[5-methyl-1-[2-methyl-6-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylate?
The InChIKey is BPARKTSRYSWCCZ-NRFANRHFSA-N. The full InChI is InChI=1S/C27H36N6O3/c1-17-12-20-15-28-33(25-14-24(29-18(2)30-25)31-21-8-11-35-16-21)23(20)13-22(17)19-6-9-32(10-7-19)26(34)36-27(3,4)5/h12-15,19,21H,6-11,16H2,1-5H3,(H,29,30,31)/t21-/m0/s1.
What are the key properties of tert-butyl 4-[5-methyl-1-[2-methyl-6-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-methyl-1-[2-methyl-6-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylate has a molecular weight of 492.62 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-methyl-1-[2-methyl-6-[[(3S)-oxolan-3-yl]amino]pyrimidin-4-yl]indazol-6-yl]piperidine-1-carboxylate is sourced from PubChem (CID 135262508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).