tert-butyl (3R)-3-[5-(dimethylaminomethylideneamino)-8-(2-hydroxypropan-2-yl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]piperidine-1-carboxylate

C27H37N7O3 — CID 163441442

IUPACtert-butyl (3R)-3-[5-(dimethylaminomethylideneamino)-8-(2-hydroxypropan-2-yl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]piperidine-1-carboxylate
SMILESCN(C)C=Nc1nc(-c2ccccc2)c(C(C)(C)O)c2nc([C@@H]3CCCN(C(=O)OC(C)(C)C)C3)nn12
InChIInChI=1S/C27H37N7O3/c1-26(2,3)37-25(35)33-15-11-14-19(16-33)22-30-23-20(27(4,5)36)21(18-12-9-8-10-13-18)29-24(34(23)31-22)28-17-32(6)7/h8-10,12-13,17,19,36H,11,14-16H2,1-7H3/t19-/m1/s1
InChIKeyDZDGPWZSCNUZGC-LJQANCHMSA-N
MW507.64 g/mol
LogP4.35
Rot. Bonds5

About tert-butyl (3R)-3-[5-(dimethylaminomethylideneamino)-8-(2-hydroxypropan-2-yl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]piperidine-1-carboxylate

tert-butyl (3R)-3-[5-(dimethylaminomethylideneamino)-8-(2-hydroxypropan-2-yl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]piperidine-1-carboxylate (PubChem CID 163441442) has the molecular formula C27H37N7O3 and a molecular weight of 507.64 g/mol. Its IUPAC name is tert-butyl (3R)-3-[5-(dimethylaminomethylideneamino)-8-(2-hydroxypropan-2-yl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[5-(dimethylaminomethylideneamino)-8-(2-hydroxypropan-2-yl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]piperidine-1-carboxylate
PubChem CID163441442
Molecular FormulaC27H37N7O3
Molecular Weight507.64 g/mol
Exact Mass507.30
IUPAC Nametert-butyl (3R)-3-[5-(dimethylaminomethylideneamino)-8-(2-hydroxypropan-2-yl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]piperidine-1-carboxylate
SMILESCN(C)C=Nc1nc(-c2ccccc2)c(C(C)(C)O)c2nc([C@@H]3CCCN(C(=O)OC(C)(C)C)C3)nn12
InChIInChI=1S/C27H37N7O3/c1-26(2,3)37-25(35)33-15-11-14-19(16-33)22-30-23-20(27(4,5)36)21(18-12-9-8-10-13-18)29-24(34(23)31-22)28-17-32(6)7/h8-10,12-13,17,19,36H,11,14-16H2,1-7H3/t19-/m1/s1
InChIKeyDZDGPWZSCNUZGC-LJQANCHMSA-N
XLogP4.35
TPSA108.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.64
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze tert-butyl (3R)-3-[5-(dimethylaminomethylideneamino)-8-(2-hydroxypropan-2-yl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

methyl 5-(dimethylaminomethylideneamino)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate
CID 163441441
tert-butyl 3-phenylpiperidine-1-carboxylate
CID 57440165
tert-butyl 3-(3-phenylphenyl)piperidine-1-carboxylate
CID 155788326
tert-butyl 3-[4-(dimethylaminomethylideneamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]piperidine-1-carboxylate
CID 178068978
tert-butyl 3-(4-aminopyrimidin-2-yl)piperidine-1-carboxylate
CID 153291320
tert-butyl (3R)-3-(1-methylindol-2-yl)piperidine-1-carboxylate
CID 97181730
4-[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-2-pyridinyl]benzoic acid
CID 110162076
tert-butyl 3-[3-(3-phenylphenyl)prop-2-enoyl]pyrrolidine-1-carboxylate
CID 175146668
tert-butyl 3-[3-(4-phenylphenyl)prop-1-enyl]piperidine-1-carboxylate
CID 155930005
tert-butyl 3-[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylate
CID 91809727
tert-butyl 3-pyridin-4-ylpiperidine-1-carboxylate
CID 164734560
tert-butyl 3-[5-(2-phenylpyrimidin-5-yl)-4,5-dihydro-1H-imidazol-2-yl]piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[5-(dimethylaminomethylideneamino)-8-(2-hydroxypropan-2-yl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[5-(dimethylaminomethylideneamino)-8-(2-hydroxypropan-2-yl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]piperidine-1-carboxylate (CID 163441442) is tert-butyl (3R)-3-[5-(dimethylaminomethylideneamino)-8-(2-hydroxypropan-2-yl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[5-(dimethylaminomethylideneamino)-8-(2-hydroxypropan-2-yl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[5-(dimethylaminomethylideneamino)-8-(2-hydroxypropan-2-yl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]piperidine-1-carboxylate is CN(C)C=Nc1nc(-c2ccccc2)c(C(C)(C)O)c2nc([C@@H]3CCCN(C(=O)OC(C)(C)C)C3)nn12.
What is the InChIKey of tert-butyl (3R)-3-[5-(dimethylaminomethylideneamino)-8-(2-hydroxypropan-2-yl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]piperidine-1-carboxylate?
The InChIKey is DZDGPWZSCNUZGC-LJQANCHMSA-N. The full InChI is InChI=1S/C27H37N7O3/c1-26(2,3)37-25(35)33-15-11-14-19(16-33)22-30-23-20(27(4,5)36)21(18-12-9-8-10-13-18)29-24(34(23)31-22)28-17-32(6)7/h8-10,12-13,17,19,36H,11,14-16H2,1-7H3/t19-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[5-(dimethylaminomethylideneamino)-8-(2-hydroxypropan-2-yl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[5-(dimethylaminomethylideneamino)-8-(2-hydroxypropan-2-yl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]piperidine-1-carboxylate has a molecular weight of 507.64 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[5-(dimethylaminomethylideneamino)-8-(2-hydroxypropan-2-yl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 163441442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).