tert-butyl (3S)-3-[[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]methyl]morpholine-4-carboxylate

C28H33N7O4 — CID 166768019

IUPACtert-butyl (3S)-3-[[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]methyl]morpholine-4-carboxylate
SMILESCc1cc(-c2c(-c3ccccc3)nc(N)n3c(=O)n(C[C@H]4COCCN4C(=O)OC(C)(C)C)nc23)cc(C)n1
InChIInChI=1S/C28H33N7O4/c1-17-13-20(14-18(2)30-17)22-23(19-9-7-6-8-10-19)31-25(29)35-24(22)32-34(26(35)36)15-21-16-38-12-11-33(21)27(37)39-28(3,4)5/h6-10,13-14,21H,11-12,15-16H2,1-5H3,(H2,29,31)/t21-/m0/s1
InChIKeyJRMQHCAZBVMQGZ-NRFANRHFSA-N
MW531.62 g/mol
LogP3.45
Rot. Bonds4

About tert-butyl (3S)-3-[[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]methyl]morpholine-4-carboxylate

tert-butyl (3S)-3-[[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]methyl]morpholine-4-carboxylate (PubChem CID 166768019) has the molecular formula C28H33N7O4 and a molecular weight of 531.62 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]methyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]methyl]morpholine-4-carboxylate
PubChem CID166768019
Molecular FormulaC28H33N7O4
Molecular Weight531.62 g/mol
Exact Mass531.26
IUPAC Nametert-butyl (3S)-3-[[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]methyl]morpholine-4-carboxylate
SMILESCc1cc(-c2c(-c3ccccc3)nc(N)n3c(=O)n(C[C@H]4COCCN4C(=O)OC(C)(C)C)nc23)cc(C)n1
InChIInChI=1S/C28H33N7O4/c1-17-13-20(14-18(2)30-17)22-23(19-9-7-6-8-10-19)31-25(29)35-24(22)32-34(26(35)36)15-21-16-38-12-11-33(21)27(37)39-28(3,4)5/h6-10,13-14,21H,11-12,15-16H2,1-5H3,(H2,29,31)/t21-/m0/s1
InChIKeyJRMQHCAZBVMQGZ-NRFANRHFSA-N
XLogP3.45
TPSA129.87 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.62
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (3S)-3-[[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]methyl]morpholine-4-carboxylate with MolForge

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Related Compounds

(2R,4S)-2-[[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]methyl]-4-fluoropyrrolidine-1-carboxylic acid
CID 166760167
5-amino-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[(5-methyl-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 156864098
tert-butyl (3S)-3-(phenylmethoxymethyl)morpholine-4-carboxylate
CID 20648537
tert-butyl 3-[2-(4-methylphenyl)-2-oxoethyl]morpholine-4-carboxylate
CID 104855099
tert-butyl 3-[(3-pyridin-3-ylphenyl)methyl]morpholine-4-carboxylate
CID 118116680
3-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]propanoic acid
CID 53425042
tert-butyl 3-(benzamidomethyl)morpholine-4-carboxylate
CID 135183986
tert-butyl 3-[[4-amino-2-(1,2,4-triazol-4-yl)anilino]methyl]morpholine-4-carboxylate
CID 59313903
tert-butyl 3-[[6-(3-formylphenyl)-2-pyridinyl]oxymethyl]morpholine-4-carboxylate
CID 121284151
tert-butyl (3S)-3-(aminomethyl)morpholine-4-carboxylate;hydrochloride
CID 84819306
tert-butyl (3S)-3-ethylmorpholine-4-carboxylate
CID 135215862
tert-butyl 3-[1-amino-2-(4-methylphenyl)ethyl]morpholine-4-carboxylate
CID 103554425

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]methyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]methyl]morpholine-4-carboxylate (CID 166768019) is tert-butyl (3S)-3-[[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]methyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]methyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]methyl]morpholine-4-carboxylate is Cc1cc(-c2c(-c3ccccc3)nc(N)n3c(=O)n(C[C@H]4COCCN4C(=O)OC(C)(C)C)nc23)cc(C)n1.
What is the InChIKey of tert-butyl (3S)-3-[[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]methyl]morpholine-4-carboxylate?
The InChIKey is JRMQHCAZBVMQGZ-NRFANRHFSA-N. The full InChI is InChI=1S/C28H33N7O4/c1-17-13-20(14-18(2)30-17)22-23(19-9-7-6-8-10-19)31-25(29)35-24(22)32-34(26(35)36)15-21-16-38-12-11-33(21)27(37)39-28(3,4)5/h6-10,13-14,21H,11-12,15-16H2,1-5H3,(H2,29,31)/t21-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]methyl]morpholine-4-carboxylate?
tert-butyl (3S)-3-[[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]methyl]morpholine-4-carboxylate has a molecular weight of 531.62 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]methyl]morpholine-4-carboxylate is sourced from PubChem (CID 166768019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).