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

C22H30N8OS — CID 146645011

IUPACN,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
SMILESCc1cc(Nc2nc(NC3C[C@H]4CCC[C@@H](C3)N4CC(=O)N(C)C)nc3sccc23)n[nH]1
InChIInChI=1S/C22H30N8OS/c1-13-9-18(28-27-13)24-20-17-7-8-32-21(17)26-22(25-20)23-14-10-15-5-4-6-16(11-14)30(15)12-19(31)29(2)3/h7-9,14-16H,4-6,10-12H2,1-3H3,(H3,23,24,25,26,27,28)/t14?,15-,16+
InChIKeyFOBMYKDQOSAMGT-MQVJKMGUSA-N
MW454.60 g/mol
LogP3.35
Rot. Bonds6

About 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

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 (PubChem CID 146645011) has the molecular formula C22H30N8OS and a molecular weight of 454.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN,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
PubChem CID146645011
Molecular FormulaC22H30N8OS
Molecular Weight454.60 g/mol
Exact Mass454.23
IUPAC NameN,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
SMILESCc1cc(Nc2nc(NC3C[C@H]4CCC[C@@H](C3)N4CC(=O)N(C)C)nc3sccc23)n[nH]1
InChIInChI=1S/C22H30N8OS/c1-13-9-18(28-27-13)24-20-17-7-8-32-21(17)26-22(25-20)23-14-10-15-5-4-6-16(11-14)30(15)12-19(31)29(2)3/h7-9,14-16H,4-6,10-12H2,1-3H3,(H3,23,24,25,26,27,28)/t14?,15-,16+
InChIKeyFOBMYKDQOSAMGT-MQVJKMGUSA-N
XLogP3.35
TPSA102.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.60
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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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
[(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
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
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
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-N-[(1R,5S)-9-ethyl-9-azabicyclo[3.3.1]nonan-3-yl]-4-N-(5-methyl-1H-pyrazol-3-yl)-6-pyridin-3-ylsulfanylthieno[2,3-d]pyrimidine-2,4-diamine
CID 166773968
N,N-dimethyl-2-[(1S,5R)-7-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-3-yl]acetamide
CID 146645794
3-[[7-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid
CID 166769909
3-[(1S,5R)-3-[[6-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
CID 146645747
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(Nc2nc(NC3C[C@H]4CCC[C@@H](C3)N4CC(=O)N(C)C)nc3sccc23)n[nH]1.
What is the InChIKey of 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?
The InChIKey is FOBMYKDQOSAMGT-MQVJKMGUSA-N. The full InChI is InChI=1S/C22H30N8OS/c1-13-9-18(28-27-13)24-20-17-7-8-32-21(17)26-22(25-20)23-14-10-15-5-4-6-16(11-14)30(15)12-19(31)29(2)3/h7-9,14-16H,4-6,10-12H2,1-3H3,(H3,23,24,25,26,27,28)/t14?,15-,16+.
What are the key properties of 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?
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 has a molecular weight of 454.60 g/mol, XLogP of 3.35, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146645011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).