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

C21H31ClN8O — CID 155245967

IUPAC2-[(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
SMILESCCNC(=O)CN1[C@@H]2CCC[C@H]1CC(N(C)c1nc(Cl)cc(Nc3cc(C)[nH]n3)n1)C2
InChIInChI=1S/C21H31ClN8O/c1-4-23-20(31)12-30-14-6-5-7-15(30)10-16(9-14)29(3)21-24-17(22)11-18(26-21)25-19-8-13(2)27-28-19/h8,11,14-16H,4-7,9-10,12H2,1-3H3,(H,23,31)(H2,24,25,26,27,28)/t14-,15+,16?
InChIKeyNPLDILVAKQZRQC-XYPWUTKMSA-N
MW446.99 g/mol
LogP2.86
Rot. Bonds7

About 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

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 (PubChem CID 155245967) has the molecular formula C21H31ClN8O and a molecular weight of 446.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID155245967
Molecular FormulaC21H31ClN8O
Molecular Weight446.99 g/mol
Exact Mass446.23
IUPAC Name2-[(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
SMILESCCNC(=O)CN1[C@@H]2CCC[C@H]1CC(N(C)c1nc(Cl)cc(Nc3cc(C)[nH]n3)n1)C2
InChIInChI=1S/C21H31ClN8O/c1-4-23-20(31)12-30-14-6-5-7-15(30)10-16(9-14)29(3)21-24-17(22)11-18(26-21)25-19-8-13(2)27-28-19/h8,11,14-16H,4-7,9-10,12H2,1-3H3,(H,23,31)(H2,24,25,26,27,28)/t14-,15+,16?
InChIKeyNPLDILVAKQZRQC-XYPWUTKMSA-N
XLogP2.86
TPSA102.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.99
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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
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
[2-[[(1S,5R)-9-azatricyclo[3.3.1.03,9]nonan-7-yl]-methylamino]-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methanol
CID 138605599
N-[5-ethyl-3-[[4-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cycloheptyl]-2-(methylamino)acetamide
CID 146646429
[2-[[(1R,5S)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methanol;[2-[[(1R,5S)-9-ethylsulfonyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methyl butanoate;methane
CID 163556096
(1R,3S,5S)-1-tert-butyl-3-[[5-fluoro-4-(hydroxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid
CID 138584348
[2-[(2-ethyl-1-azabicyclo[4.2.0]octan-4-yl)-methylamino]-5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methanol
CID 142574627
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
N,N-dimethyl-2-[(1R,5S)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]acetamide
CID 146645011
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-[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCNC(=O)CN1[C@@H]2CCC[C@H]1CC(N(C)c1nc(Cl)cc(Nc3cc(C)[nH]n3)n1)C2.
What is the InChIKey of 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?
The InChIKey is NPLDILVAKQZRQC-XYPWUTKMSA-N. The full InChI is InChI=1S/C21H31ClN8O/c1-4-23-20(31)12-30-14-6-5-7-15(30)10-16(9-14)29(3)21-24-17(22)11-18(26-21)25-19-8-13(2)27-28-19/h8,11,14-16H,4-7,9-10,12H2,1-3H3,(H,23,31)(H2,24,25,26,27,28)/t14-,15+,16?.
What are the key properties of 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?
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 has a molecular weight of 446.99 g/mol, XLogP of 2.86, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155245967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).