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

C21H24N8OS — CID 163802067

IUPAC2-[(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
SMILESN#CCC12CC[C@H]3C[C@H](Nc4nc(Nc5cc(CO)[nH]n5)c5ccsc5n4)C[C@@H](C1)N32
InChIInChI=1S/C21H24N8OS/c22-5-4-21-3-1-14-7-12(8-15(10-21)29(14)21)23-20-25-18(16-2-6-31-19(16)26-20)24-17-9-13(11-30)27-28-17/h2,6,9,12,14-15,30H,1,3-4,7-8,10-11H2,(H3,23,24,25,26,27,28)/t12-,14-,15-,21?/m0/s1
InChIKeyNFVZQUCWCAHKHN-GWQJKTGSSA-N
MW436.55 g/mol
LogP3.11
Rot. Bonds6

About 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

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 (PubChem CID 163802067) has the molecular formula C21H24N8OS and a molecular weight of 436.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID163802067
Molecular FormulaC21H24N8OS
Molecular Weight436.55 g/mol
Exact Mass436.18
IUPAC Name2-[(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
SMILESN#CCC12CC[C@H]3C[C@H](Nc4nc(Nc5cc(CO)[nH]n5)c5ccsc5n4)C[C@@H](C1)N32
InChIInChI=1S/C21H24N8OS/c22-5-4-21-3-1-14-7-12(8-15(10-21)29(14)21)23-20-25-18(16-2-6-31-19(16)26-20)24-17-9-13(11-30)27-28-17/h2,6,9,12,14-15,30H,1,3-4,7-8,10-11H2,(H3,23,24,25,26,27,28)/t12-,14-,15-,21?/m0/s1
InChIKeyNFVZQUCWCAHKHN-GWQJKTGSSA-N
XLogP3.11
TPSA125.78 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 53.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
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
[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl] thiohypochlorite
CID 175418089
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
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-(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-[3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
CID 146645971
3-[(1S,5R)-3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
CID 146644875

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#CCC12CC[C@H]3C[C@H](Nc4nc(Nc5cc(CO)[nH]n5)c5ccsc5n4)C[C@@H](C1)N32.
What is the InChIKey of 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?
The InChIKey is NFVZQUCWCAHKHN-GWQJKTGSSA-N. The full InChI is InChI=1S/C21H24N8OS/c22-5-4-21-3-1-14-7-12(8-15(10-21)29(14)21)23-20-25-18(16-2-6-31-19(16)26-20)24-17-9-13(11-30)27-28-17/h2,6,9,12,14-15,30H,1,3-4,7-8,10-11H2,(H3,23,24,25,26,27,28)/t12-,14-,15-,21?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 436.55 g/mol, XLogP of 3.11, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163802067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).