tert-butyl 3-[[2-[[(1R,5S)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-6-[(3S)-oxolan-3-yl]oxypyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate

C28H43N7O6S — CID 155230012

IUPACtert-butyl 3-[[2-[[(1R,5S)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-6-[(3S)-oxolan-3-yl]oxypyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate
SMILESCCS(=O)(=O)N1[C@@H]2CCC[C@H]1CC(N(C)c1nc(Nc3cc(C)n(C(=O)OC(C)(C)C)n3)cc(O[C@H]3CCOC3)n1)C2
InChIInChI=1S/C28H43N7O6S/c1-7-42(37,38)35-19-9-8-10-20(35)15-21(14-19)33(6)26-30-23(16-25(31-26)40-22-11-12-39-17-22)29-24-13-18(2)34(32-24)27(36)41-28(3,4)5/h13,16,19-22H,7-12,14-15,17H2,1-6H3,(H,29,30,31,32)/t19-,20+,21?,22-/m0/s1
InChIKeyUWCMPNIGIJBDHG-PJEZACDQSA-N
MW605.76 g/mol
LogP3.85
Rot. Bonds8

About tert-butyl 3-[[2-[[(1R,5S)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-6-[(3S)-oxolan-3-yl]oxypyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate

tert-butyl 3-[[2-[[(1R,5S)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-6-[(3S)-oxolan-3-yl]oxypyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate (PubChem CID 155230012) has the molecular formula C28H43N7O6S and a molecular weight of 605.76 g/mol. Its IUPAC name is tert-butyl 3-[[2-[[(1R,5S)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-6-[(3S)-oxolan-3-yl]oxypyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[2-[[(1R,5S)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-6-[(3S)-oxolan-3-yl]oxypyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate
PubChem CID155230012
Molecular FormulaC28H43N7O6S
Molecular Weight605.76 g/mol
Exact Mass605.30
IUPAC Nametert-butyl 3-[[2-[[(1R,5S)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-6-[(3S)-oxolan-3-yl]oxypyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate
SMILESCCS(=O)(=O)N1[C@@H]2CCC[C@H]1CC(N(C)c1nc(Nc3cc(C)n(C(=O)OC(C)(C)C)n3)cc(O[C@H]3CCOC3)n1)C2
InChIInChI=1S/C28H43N7O6S/c1-7-42(37,38)35-19-9-8-10-20(35)15-21(14-19)33(6)26-30-23(16-25(31-26)40-22-11-12-39-17-22)29-24-13-18(2)34(32-24)27(36)41-28(3,4)5/h13,16,19-22H,7-12,14-15,17H2,1-6H3,(H,29,30,31,32)/t19-,20+,21?,22-/m0/s1
InChIKeyUWCMPNIGIJBDHG-PJEZACDQSA-N
XLogP3.85
TPSA141.01 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.76
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze tert-butyl 3-[[2-[[(1R,5S)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-6-[(3S)-oxolan-3-yl]oxypyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

N-[(1R,5S)-3-bicyclo[3.3.1]nonanyl]-4-chloro-N-methyl-6-[(3R)-oxolan-3-yl]oxypyrimidin-2-amine;tert-butyl 3-amino-5-methylpyrazole-1-carboxylate;tert-butyl 5-methyl-3-[[2-[methyl-[(1S,5R)-9-propanoyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-6-[(3R)-oxolan-3-yl]oxypyrimidin-4-yl]amino]pyrazole-1-carboxylate;1-[(1S,5R)-3-[[4-chloro-6-[(3R)-oxolan-3-yl]oxypyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]propan-1-one;diiodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;1-[(1S,5R)-3-[methyl-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[(3R)-oxolan-3-yl]oxypyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]propan-1-one;propanoic acid
CID 159944278
N-ethyl-2-[(1S,5R)-3-[methyl-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[(3R)-oxolan-3-yl]oxypyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]acetamide
CID 155245956
(1S,5R)-N-[4-chloro-6-(oxetan-3-yloxy)pyrimidin-2-yl]-9-ethylsulfonyl-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 155229974
2-[(1R,5S)-3-[[4-chloro-6-[(3S)-oxolan-3-yl]oxypyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]-N-ethylacetamide
CID 155245949
2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-5-fluoro-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-(oxetan-3-yloxymethyl)pyrimidine-2,4-diamine;2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-5-fluoro-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-[[(3R)-oxolan-3-yl]oxymethyl]pyrimidine-2,4-diamine;2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-5-fluoro-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-[[(3S)-oxolan-3-yl]oxymethyl]pyrimidine-2,4-diamine;2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-[(2S)-oxolan-2-yl]pyrimidine-2,4-diamine;2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-[(2R)-oxolan-2-yl]pyrimidine-2,4-diamine;2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-(oxolan-2-yl)pyrimidine-2,4-diamine;methyl (1S,5R)-3-[methyl-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[(3R)-oxolan-3-yl]oxypyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonane-9-sulfonate
CID 160783668
tert-butyl 3-[[2-[(5-hydroxy-2-adamantyl)amino]-6-(oxetan-3-yloxy)pyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate
CID 167026595
2-N-[(1R,5S)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-5-fluoro-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-[[(3R)-oxolan-3-yl]oxymethyl]pyrimidine-2,4-diamine
CID 155229932
2-N-[(1S,5R)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-5-fluoro-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)-6-[[(3S)-oxolan-3-yl]oxymethyl]pyrimidine-2,4-diamine
CID 155229972
6-(2,3-dihydrofuran-5-yl)-2-N-[(1R,5S)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 155229951
tert-butyl (3S)-3-[(4,6-dimethylpyrimidin-2-yl)-methylamino]piperidine-1-carboxylate
CID 71646723
(Z)-3-amino-N'-[2-[[(1R,5S)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-6-(oxolan-2-yl)pyrimidin-4-yl]but-2-enimidamide
CID 155244979
N-ethyl-2-methyl-6-(oxan-4-yloxy)pyrimidin-4-amine
CID 80873271

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-[[(1R,5S)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-6-[(3S)-oxolan-3-yl]oxypyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate?
The IUPAC name of tert-butyl 3-[[2-[[(1R,5S)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-6-[(3S)-oxolan-3-yl]oxypyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate (CID 155230012) is tert-butyl 3-[[2-[[(1R,5S)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-6-[(3S)-oxolan-3-yl]oxypyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[2-[[(1R,5S)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-6-[(3S)-oxolan-3-yl]oxypyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[2-[[(1R,5S)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-6-[(3S)-oxolan-3-yl]oxypyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate is CCS(=O)(=O)N1[C@@H]2CCC[C@H]1CC(N(C)c1nc(Nc3cc(C)n(C(=O)OC(C)(C)C)n3)cc(O[C@H]3CCOC3)n1)C2.
What is the InChIKey of tert-butyl 3-[[2-[[(1R,5S)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-6-[(3S)-oxolan-3-yl]oxypyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate?
The InChIKey is UWCMPNIGIJBDHG-PJEZACDQSA-N. The full InChI is InChI=1S/C28H43N7O6S/c1-7-42(37,38)35-19-9-8-10-20(35)15-21(14-19)33(6)26-30-23(16-25(31-26)40-22-11-12-39-17-22)29-24-13-18(2)34(32-24)27(36)41-28(3,4)5/h13,16,19-22H,7-12,14-15,17H2,1-6H3,(H,29,30,31,32)/t19-,20+,21?,22-/m0/s1.
What are the key properties of tert-butyl 3-[[2-[[(1R,5S)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-6-[(3S)-oxolan-3-yl]oxypyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate?
tert-butyl 3-[[2-[[(1R,5S)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-6-[(3S)-oxolan-3-yl]oxypyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate has a molecular weight of 605.76 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-[[(1R,5S)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-6-[(3S)-oxolan-3-yl]oxypyrimidin-4-yl]amino]-5-methylpyrazole-1-carboxylate is sourced from PubChem (CID 155230012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).