tert-butyl 3-[2-[[1-(2-amino-2-oxoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

C21H27N7O3 — CID 166018905

IUPACtert-butyl 3-[2-[[1-(2-amino-2-oxoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=C(c3ccnc(Nc4cnn(CC(N)=O)c4)n3)CC1CC2
InChIInChI=1S/C21H27N7O3/c1-21(2,3)31-20(30)28-15-4-5-16(28)9-13(8-15)17-6-7-23-19(26-17)25-14-10-24-27(11-14)12-18(22)29/h6-8,10-11,15-16H,4-5,9,12H2,1-3H3,(H2,22,29)(H,23,25,26)
InChIKeyQJSHMMLFSMAPQI-UHFFFAOYSA-N
MW425.49 g/mol
LogP2.46
Rot. Bonds5

About tert-butyl 3-[2-[[1-(2-amino-2-oxoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

tert-butyl 3-[2-[[1-(2-amino-2-oxoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 166018905) has the molecular formula C21H27N7O3 and a molecular weight of 425.49 g/mol. Its IUPAC name is tert-butyl 3-[2-[[1-(2-amino-2-oxoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[[1-(2-amino-2-oxoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
PubChem CID166018905
Molecular FormulaC21H27N7O3
Molecular Weight425.49 g/mol
Exact Mass425.22
IUPAC Nametert-butyl 3-[2-[[1-(2-amino-2-oxoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=C(c3ccnc(Nc4cnn(CC(N)=O)c4)n3)CC1CC2
InChIInChI=1S/C21H27N7O3/c1-21(2,3)31-20(30)28-15-4-5-16(28)9-13(8-15)17-6-7-23-19(26-17)25-14-10-24-27(11-14)12-18(22)29/h6-8,10-11,15-16H,4-5,9,12H2,1-3H3,(H2,22,29)(H,23,25,26)
InChIKeyQJSHMMLFSMAPQI-UHFFFAOYSA-N
XLogP2.46
TPSA128.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-[2-[[1-(2-amino-2-oxoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate with MolForge

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Related Compounds

[(1S,2R)-2-fluorocyclopropyl]-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone
CID 164581377
tert-butyl 3-(5-fluoro-6-methyl-2-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171972684
tert-butyl 3-(1-tert-butylpyrazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171971926
tert-butyl 3-[6-(cyclopropylcarbamoyl)-2-pyridinyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 58296130
tert-butyl 3-(1-phenylpyrazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969533
tert-butyl 3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171973729
tert-butyl N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]carbamate
CID 65143031
tert-butyl 3-imidazo[1,2-a]pyridin-6-yl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171971423
(2-chloro-2-fluorocyclopropyl)-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;(2-fluorocyclopropyl)-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]methanone;1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]but-3-yn-1-one;[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[1-(trifluoromethyl)cyclopropyl]methanone;[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-[2-(trifluoromethyl)cyclopropyl]methanone
CID 167640105
[3-[2-[(1-amino-3-propan-2-yliminoprop-1-en-2-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-(2,2-difluorocyclopropyl)methanone
CID 174011876
(1R,5S)-3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;(1S,5R)-3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;methyl thiohypofluorite;molecular hydrogen
CID 167589875
[(1S)-2,2-difluorocyclopropyl]-[(1R,5S)-3-[2-[[1-[(2R)-2-hydroxypropyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 162426367

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[[1-(2-amino-2-oxoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The IUPAC name of tert-butyl 3-[2-[[1-(2-amino-2-oxoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 166018905) is tert-butyl 3-[2-[[1-(2-amino-2-oxoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[[1-(2-amino-2-oxoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[[1-(2-amino-2-oxoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is CC(C)(C)OC(=O)N1C2C=C(c3ccnc(Nc4cnn(CC(N)=O)c4)n3)CC1CC2.
What is the InChIKey of tert-butyl 3-[2-[[1-(2-amino-2-oxoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The InChIKey is QJSHMMLFSMAPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O3/c1-21(2,3)31-20(30)28-15-4-5-16(28)9-13(8-15)17-6-7-23-19(26-17)25-14-10-24-27(11-14)12-18(22)29/h6-8,10-11,15-16H,4-5,9,12H2,1-3H3,(H2,22,29)(H,23,25,26).
What are the key properties of tert-butyl 3-[2-[[1-(2-amino-2-oxoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
tert-butyl 3-[2-[[1-(2-amino-2-oxoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 425.49 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[[1-(2-amino-2-oxoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 166018905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).