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

C25H38N8O3 — CID 155245956

IUPACN-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
SMILESCCNC(=O)CN1[C@@H]2CCC[C@H]1CC(N(C)c1nc(Nc3cc(C)[nH]n3)cc(O[C@@H]3CCOC3)n1)C2
InChIInChI=1S/C25H38N8O3/c1-4-26-23(34)14-33-17-6-5-7-18(33)12-19(11-17)32(3)25-28-21(27-22-10-16(2)30-31-22)13-24(29-25)36-20-8-9-35-15-20/h10,13,17-20H,4-9,11-12,14-15H2,1-3H3,(H,26,34)(H2,27,28,29,30,31)/t17-,18+,19?,20-/m1/s1
InChIKeyCJCXNRXVNPEIDM-JIRNRHONSA-N
MW498.63 g/mol
LogP2.38
Rot. Bonds9

About 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

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 (PubChem CID 155245956) has the molecular formula C25H38N8O3 and a molecular weight of 498.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID155245956
Molecular FormulaC25H38N8O3
Molecular Weight498.63 g/mol
Exact Mass498.31
IUPAC NameN-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
SMILESCCNC(=O)CN1[C@@H]2CCC[C@H]1CC(N(C)c1nc(Nc3cc(C)[nH]n3)cc(O[C@@H]3CCOC3)n1)C2
InChIInChI=1S/C25H38N8O3/c1-4-26-23(34)14-33-17-6-5-7-18(33)12-19(11-17)32(3)25-28-21(27-22-10-16(2)30-31-22)13-24(29-25)36-20-8-9-35-15-20/h10,13,17-20H,4-9,11-12,14-15H2,1-3H3,(H,26,34)(H2,27,28,29,30,31)/t17-,18+,19?,20-/m1/s1
InChIKeyCJCXNRXVNPEIDM-JIRNRHONSA-N
XLogP2.38
TPSA120.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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-[(1S,5R)-3-[[4-chloro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]-N-ethylacetamide
CID 155245967
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
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
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
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
N-[5-ethyl-3-[[4-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cycloheptyl]-2-(methylamino)acetamide
CID 146646429
(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
6,7-dimethoxy-N-(5-methyl-1H-pyrazol-3-yl)-1-[(3S)-oxolan-3-yl]oxyisoquinolin-3-amine
CID 68858014
1-[[(1S,5R)-3-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]-6-(oxetan-3-yl)pyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile
CID 146646412

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCNC(=O)CN1[C@@H]2CCC[C@H]1CC(N(C)c1nc(Nc3cc(C)[nH]n3)cc(O[C@@H]3CCOC3)n1)C2.
What is the InChIKey of 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?
The InChIKey is CJCXNRXVNPEIDM-JIRNRHONSA-N. The full InChI is InChI=1S/C25H38N8O3/c1-4-26-23(34)14-33-17-6-5-7-18(33)12-19(11-17)32(3)25-28-21(27-22-10-16(2)30-31-22)13-24(29-25)36-20-8-9-35-15-20/h10,13,17-20H,4-9,11-12,14-15H2,1-3H3,(H,26,34)(H2,27,28,29,30,31)/t17-,18+,19?,20-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 498.63 g/mol, XLogP of 2.38, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155245956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).