tert-butyl 4-[2-methyl-5-propan-2-yloxy-4-[(5-propan-2-ylpyrazin-2-yl)amino]phenyl]piperidine-1-carboxylate

C27H40N4O3 — CID 175021486

IUPACtert-butyl 4-[2-methyl-5-propan-2-yloxy-4-[(5-propan-2-ylpyrazin-2-yl)amino]phenyl]piperidine-1-carboxylate
SMILESCc1cc(Nc2cnc(C(C)C)cn2)c(OC(C)C)cc1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C27H40N4O3/c1-17(2)23-15-29-25(16-28-23)30-22-13-19(5)21(14-24(22)33-18(3)4)20-9-11-31(12-10-20)26(32)34-27(6,7)8/h13-18,20H,9-12H2,1-8H3,(H,29,30)
InChIKeySPUMKGKGRATHQM-UHFFFAOYSA-N
MW468.64 g/mol
LogP6.55
Rot. Bonds6

About tert-butyl 4-[2-methyl-5-propan-2-yloxy-4-[(5-propan-2-ylpyrazin-2-yl)amino]phenyl]piperidine-1-carboxylate

tert-butyl 4-[2-methyl-5-propan-2-yloxy-4-[(5-propan-2-ylpyrazin-2-yl)amino]phenyl]piperidine-1-carboxylate (PubChem CID 175021486) has the molecular formula C27H40N4O3 and a molecular weight of 468.64 g/mol. Its IUPAC name is tert-butyl 4-[2-methyl-5-propan-2-yloxy-4-[(5-propan-2-ylpyrazin-2-yl)amino]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-methyl-5-propan-2-yloxy-4-[(5-propan-2-ylpyrazin-2-yl)amino]phenyl]piperidine-1-carboxylate
PubChem CID175021486
Molecular FormulaC27H40N4O3
Molecular Weight468.64 g/mol
Exact Mass468.31
IUPAC Nametert-butyl 4-[2-methyl-5-propan-2-yloxy-4-[(5-propan-2-ylpyrazin-2-yl)amino]phenyl]piperidine-1-carboxylate
SMILESCc1cc(Nc2cnc(C(C)C)cn2)c(OC(C)C)cc1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C27H40N4O3/c1-17(2)23-15-29-25(16-28-23)30-22-13-19(5)21(14-24(22)33-18(3)4)20-9-11-31(12-10-20)26(32)34-27(6,7)8/h13-18,20H,9-12H2,1-8H3,(H,29,30)
InChIKeySPUMKGKGRATHQM-UHFFFAOYSA-N
XLogP6.55
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.64
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[2-methyl-5-propan-2-yloxy-4-[(5-propan-2-ylpyrazin-2-yl)amino]phenyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[2-methyl-4-(methylamino)-5-propan-2-yloxyphenyl]piperidine-1-carboxylate
CID 125396711
tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidine-1-carboxylate
CID 88577009
tert-butyl 4-(4-formamido-3-propan-2-yloxyphenyl)piperidine-1-carboxylate
CID 101043182
tert-butyl 4-[(6-propan-2-ylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 126849465
tert-butyl 3-[[3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]azetidin-1-yl]methyl]azetidine-1-carboxylate
CID 171094046
tert-butyl 4-(2-fluoro-5-methyl-3-pyridinyl)piperidine-1-carboxylate
CID 59505000
2-fluoro-5-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 171905716
tert-butyl 4-(4-amino-3-propan-2-yloxyphenyl)piperidine-1-carboxylate;methane
CID 145172719
tert-butyl 4-[6-[(6-chloro-2-methyl-3-oxopyridazin-4-yl)amino]-3-pyridinyl]piperidine-1-carboxylate
CID 66742247
tert-butyl 4-[2-(2,4-dimethylpentan-3-yl)-4-pyridinyl]piperidine-1-carboxylate
CID 165372589
tert-butyl 4-(3-methyl-6-oxo-5H-pyrido[2,3-b]pyrazin-7-yl)piperidine-1-carboxylate;ethane
CID 176552618
tert-butyl 4-(2-amino-5-methylphenyl)piperidine-1-carboxylate
CID 172675049

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-methyl-5-propan-2-yloxy-4-[(5-propan-2-ylpyrazin-2-yl)amino]phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-methyl-5-propan-2-yloxy-4-[(5-propan-2-ylpyrazin-2-yl)amino]phenyl]piperidine-1-carboxylate (CID 175021486) is tert-butyl 4-[2-methyl-5-propan-2-yloxy-4-[(5-propan-2-ylpyrazin-2-yl)amino]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-methyl-5-propan-2-yloxy-4-[(5-propan-2-ylpyrazin-2-yl)amino]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-methyl-5-propan-2-yloxy-4-[(5-propan-2-ylpyrazin-2-yl)amino]phenyl]piperidine-1-carboxylate is Cc1cc(Nc2cnc(C(C)C)cn2)c(OC(C)C)cc1C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-methyl-5-propan-2-yloxy-4-[(5-propan-2-ylpyrazin-2-yl)amino]phenyl]piperidine-1-carboxylate?
The InChIKey is SPUMKGKGRATHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4O3/c1-17(2)23-15-29-25(16-28-23)30-22-13-19(5)21(14-24(22)33-18(3)4)20-9-11-31(12-10-20)26(32)34-27(6,7)8/h13-18,20H,9-12H2,1-8H3,(H,29,30).
What are the key properties of tert-butyl 4-[2-methyl-5-propan-2-yloxy-4-[(5-propan-2-ylpyrazin-2-yl)amino]phenyl]piperidine-1-carboxylate?
tert-butyl 4-[2-methyl-5-propan-2-yloxy-4-[(5-propan-2-ylpyrazin-2-yl)amino]phenyl]piperidine-1-carboxylate has a molecular weight of 468.64 g/mol, XLogP of 6.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-methyl-5-propan-2-yloxy-4-[(5-propan-2-ylpyrazin-2-yl)amino]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 175021486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).