2-(ethylamino)-1-[3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]ethanone

C21H28N8OS — CID 146645749

IUPAC2-(ethylamino)-1-[3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]ethanone
SMILESCCNCC(=O)N1C2CCC1CC(Nc1nc(Nc3cc(C)[nH]n3)c3ccsc3n1)C2
InChIInChI=1S/C21H28N8OS/c1-3-22-11-18(30)29-14-4-5-15(29)10-13(9-14)23-21-25-19(16-6-7-31-20(16)26-21)24-17-8-12(2)27-28-17/h6-8,13-15,22H,3-5,9-11H2,1-2H3,(H3,23,24,25,26,27,28)
InChIKeyNLZLQNHSPSUAPB-UHFFFAOYSA-N
MW440.58 g/mol
LogP3.01
Rot. Bonds7

About 2-(ethylamino)-1-[3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]ethanone

2-(ethylamino)-1-[3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]ethanone (PubChem CID 146645749) has the molecular formula C21H28N8OS and a molecular weight of 440.58 g/mol. Its IUPAC name is 2-(ethylamino)-1-[3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]ethanone.

Molecular Properties

Compound Name2-(ethylamino)-1-[3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]ethanone
PubChem CID146645749
Molecular FormulaC21H28N8OS
Molecular Weight440.58 g/mol
Exact Mass440.21
IUPAC Name2-(ethylamino)-1-[3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]ethanone
SMILESCCNCC(=O)N1C2CCC1CC(Nc1nc(Nc3cc(C)[nH]n3)c3ccsc3n1)C2
InChIInChI=1S/C21H28N8OS/c1-3-22-11-18(30)29-14-4-5-15(29)10-13(9-14)23-21-25-19(16-6-7-31-20(16)26-21)24-17-8-12(2)27-28-17/h6-8,13-15,22H,3-5,9-11H2,1-2H3,(H3,23,24,25,26,27,28)
InChIKeyNLZLQNHSPSUAPB-UHFFFAOYSA-N
XLogP3.01
TPSA110.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.58
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-(ethylamino)-1-[3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-1-[3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]ethanone?
The IUPAC name of 2-(ethylamino)-1-[3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]ethanone (CID 146645749) is 2-(ethylamino)-1-[3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]ethanone.
What is the SMILES notation for 2-(ethylamino)-1-[3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]ethanone?
The canonical SMILES for 2-(ethylamino)-1-[3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]ethanone is CCNCC(=O)N1C2CCC1CC(Nc1nc(Nc3cc(C)[nH]n3)c3ccsc3n1)C2.
What is the InChIKey of 2-(ethylamino)-1-[3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]ethanone?
The InChIKey is NLZLQNHSPSUAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N8OS/c1-3-22-11-18(30)29-14-4-5-15(29)10-13(9-14)23-21-25-19(16-6-7-31-20(16)26-21)24-17-8-12(2)27-28-17/h6-8,13-15,22H,3-5,9-11H2,1-2H3,(H3,23,24,25,26,27,28).
What are the key properties of 2-(ethylamino)-1-[3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]ethanone?
2-(ethylamino)-1-[3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]ethanone has a molecular weight of 440.58 g/mol, XLogP of 3.01, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)-1-[3-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]ethanone is sourced from PubChem (CID 146645749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).