2-(dimethylamino)-1-[(1S,5R)-7-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azatricyclo[3.3.1.03,9]nonan-3-yl]ethanone

C22H28N8OS — CID 166871277

IUPAC2-(dimethylamino)-1-[(1S,5R)-7-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azatricyclo[3.3.1.03,9]nonan-3-yl]ethanone
SMILESCc1cc(Nc2nc(NC3C[C@@H]4CC5(C(=O)CN(C)C)C[C@H](C3)N45)nc3sccc23)n[nH]1
InChIInChI=1S/C22H28N8OS/c1-12-6-18(28-27-12)24-19-16-4-5-32-20(16)26-21(25-19)23-13-7-14-9-22(17(31)11-29(2)3)10-15(8-13)30(14)22/h4-6,13-15H,7-11H2,1-3H3,(H3,23,24,25,26,27,28)/t13?,14-,15+,22?
InChIKeyIXUUTRJMGXRXIX-JPUUYBNSSA-N
MW452.59 g/mol
LogP2.76
Rot. Bonds7

About 2-(dimethylamino)-1-[(1S,5R)-7-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azatricyclo[3.3.1.03,9]nonan-3-yl]ethanone

2-(dimethylamino)-1-[(1S,5R)-7-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azatricyclo[3.3.1.03,9]nonan-3-yl]ethanone (PubChem CID 166871277) has the molecular formula C22H28N8OS and a molecular weight of 452.59 g/mol. Its IUPAC name is 2-(dimethylamino)-1-[(1S,5R)-7-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azatricyclo[3.3.1.03,9]nonan-3-yl]ethanone.

Molecular Properties

Compound Name2-(dimethylamino)-1-[(1S,5R)-7-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azatricyclo[3.3.1.03,9]nonan-3-yl]ethanone
PubChem CID166871277
Molecular FormulaC22H28N8OS
Molecular Weight452.59 g/mol
Exact Mass452.21
IUPAC Name2-(dimethylamino)-1-[(1S,5R)-7-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azatricyclo[3.3.1.03,9]nonan-3-yl]ethanone
SMILESCc1cc(Nc2nc(NC3C[C@@H]4CC5(C(=O)CN(C)C)C[C@H](C3)N45)nc3sccc23)n[nH]1
InChIInChI=1S/C22H28N8OS/c1-12-6-18(28-27-12)24-19-16-4-5-32-20(16)26-21(25-19)23-13-7-14-9-22(17(31)11-29(2)3)10-15(8-13)30(14)22/h4-6,13-15H,7-11H2,1-3H3,(H3,23,24,25,26,27,28)/t13?,14-,15+,22?
InChIKeyIXUUTRJMGXRXIX-JPUUYBNSSA-N
XLogP2.76
TPSA102.07 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.59
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-(dimethylamino)-1-[(1S,5R)-7-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azatricyclo[3.3.1.03,9]nonan-3-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 166770000
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
[(1S,5R)-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]-pyridin-2-ylmethanone
CID 146645740
7-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonane-3-carbaldehyde
CID 166871332
2-(ethylamino)-1-[(1R,5S)-7-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-3-yl]ethanone
CID 158412144
3-[(3aS,6aR)-5-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propanenitrile
CID 146644773
2-[(1S,6S,8S)-8-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl]amino]-10-azatricyclo[4.3.1.03,10]decan-3-yl]acetonitrile
CID 163802067
4-N-(5-methyl-1H-pyrazol-3-yl)-2-N-[(1S,5R)-9-(morpholin-4-ylmethylsulfinyl)-9-azabicyclo[3.3.1]nonan-3-yl]thieno[2,3-d]pyrimidine-2,4-diamine
CID 167341795
1-[2,6-diethyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]piperidin-1-yl]-2-(dimethylamino)ethanone
CID 146644999
2-(dimethylamino)-1-[(1R,5S)-3-[[6-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]ethanone
CID 167341871
tert-butyl (5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 166773940
tert-butyl 3-[[6-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 166770033

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-1-[(1S,5R)-7-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azatricyclo[3.3.1.03,9]nonan-3-yl]ethanone?
The IUPAC name of 2-(dimethylamino)-1-[(1S,5R)-7-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azatricyclo[3.3.1.03,9]nonan-3-yl]ethanone (CID 166871277) is 2-(dimethylamino)-1-[(1S,5R)-7-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azatricyclo[3.3.1.03,9]nonan-3-yl]ethanone.
What is the SMILES notation for 2-(dimethylamino)-1-[(1S,5R)-7-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azatricyclo[3.3.1.03,9]nonan-3-yl]ethanone?
The canonical SMILES for 2-(dimethylamino)-1-[(1S,5R)-7-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azatricyclo[3.3.1.03,9]nonan-3-yl]ethanone is Cc1cc(Nc2nc(NC3C[C@@H]4CC5(C(=O)CN(C)C)C[C@H](C3)N45)nc3sccc23)n[nH]1.
What is the InChIKey of 2-(dimethylamino)-1-[(1S,5R)-7-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azatricyclo[3.3.1.03,9]nonan-3-yl]ethanone?
The InChIKey is IXUUTRJMGXRXIX-JPUUYBNSSA-N. The full InChI is InChI=1S/C22H28N8OS/c1-12-6-18(28-27-12)24-19-16-4-5-32-20(16)26-21(25-19)23-13-7-14-9-22(17(31)11-29(2)3)10-15(8-13)30(14)22/h4-6,13-15H,7-11H2,1-3H3,(H3,23,24,25,26,27,28)/t13?,14-,15+,22?.
What are the key properties of 2-(dimethylamino)-1-[(1S,5R)-7-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azatricyclo[3.3.1.03,9]nonan-3-yl]ethanone?
2-(dimethylamino)-1-[(1S,5R)-7-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azatricyclo[3.3.1.03,9]nonan-3-yl]ethanone has a molecular weight of 452.59 g/mol, XLogP of 2.76, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-1-[(1S,5R)-7-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azatricyclo[3.3.1.03,9]nonan-3-yl]ethanone is sourced from PubChem (CID 166871277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).