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

C22H30N8OS — CID 158412144

IUPAC2-(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
SMILESCCNCC(=O)C1C[C@H]2CC(Nc3nc(Nc4cc(C)[nH]n4)c4ccsc4n3)C[C@@H](C1)N2
InChIInChI=1S/C22H30N8OS/c1-3-23-11-18(31)13-7-14-9-16(10-15(8-13)24-14)25-22-27-20(17-4-5-32-21(17)28-22)26-19-6-12(2)29-30-19/h4-6,13-16,23-24H,3,7-11H2,1-2H3,(H3,25,26,27,28,29,30)/t13?,14-,15+,16?
InChIKeyGZLFOTWLIXZZHR-IRHLINNNSA-N
MW454.60 g/mol
LogP2.96
Rot. Bonds8

About 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

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 (PubChem CID 158412144) has the molecular formula C22H30N8OS and a molecular weight of 454.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID158412144
Molecular FormulaC22H30N8OS
Molecular Weight454.60 g/mol
Exact Mass454.23
IUPAC Name2-(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
SMILESCCNCC(=O)C1C[C@H]2CC(Nc3nc(Nc4cc(C)[nH]n4)c4ccsc4n3)C[C@@H](C1)N2
InChIInChI=1S/C22H30N8OS/c1-3-23-11-18(31)13-7-14-9-16(10-15(8-13)24-14)25-22-27-20(17-4-5-32-21(17)28-22)26-19-6-12(2)29-30-19/h4-6,13-16,23-24H,3,7-11H2,1-2H3,(H3,25,26,27,28,29,30)/t13?,14-,15+,16?
InChIKeyGZLFOTWLIXZZHR-IRHLINNNSA-N
XLogP2.96
TPSA119.65 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.60
LogP ≤ 52.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCNCC(=O)C1C[C@H]2CC(Nc3nc(Nc4cc(C)[nH]n4)c4ccsc4n3)C[C@@H](C1)N2.
What is the InChIKey of 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?
The InChIKey is GZLFOTWLIXZZHR-IRHLINNNSA-N. The full InChI is InChI=1S/C22H30N8OS/c1-3-23-11-18(31)13-7-14-9-16(10-15(8-13)24-14)25-22-27-20(17-4-5-32-21(17)28-22)26-19-6-12(2)29-30-19/h4-6,13-16,23-24H,3,7-11H2,1-2H3,(H3,25,26,27,28,29,30)/t13?,14-,15+,16?.
What are the key properties of 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?
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 has a molecular weight of 454.60 g/mol, XLogP of 2.96, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158412144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).