2-(methylamino)-1-[(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]ethanone

C21H28N8OS — CID 146644996

IUPAC2-(methylamino)-1-[(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]ethanone
SMILESCNCC(=O)N1[C@@H]2CCC[C@H]1CC(Nc1nc(Nc3cc(C)[nH]n3)c3ccsc3n1)C2
InChIInChI=1S/C21H28N8OS/c1-12-8-17(28-27-12)24-19-16-6-7-31-20(16)26-21(25-19)23-13-9-14-4-3-5-15(10-13)29(14)18(30)11-22-2/h6-8,13-15,22H,3-5,9-11H2,1-2H3,(H3,23,24,25,26,27,28)/t13?,14-,15+
InChIKeyMSSUCNMQOZYEJA-GOOCMWNKSA-N
MW440.58 g/mol
LogP3.01
Rot. Bonds6

About 2-(methylamino)-1-[(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]ethanone

2-(methylamino)-1-[(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]ethanone (PubChem CID 146644996) has the molecular formula C21H28N8OS and a molecular weight of 440.58 g/mol. Its IUPAC name is 2-(methylamino)-1-[(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]ethanone.

Molecular Properties

Compound Name2-(methylamino)-1-[(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]ethanone
PubChem CID146644996
Molecular FormulaC21H28N8OS
Molecular Weight440.58 g/mol
Exact Mass440.21
IUPAC Name2-(methylamino)-1-[(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]ethanone
SMILESCNCC(=O)N1[C@@H]2CCC[C@H]1CC(Nc1nc(Nc3cc(C)[nH]n3)c3ccsc3n1)C2
InChIInChI=1S/C21H28N8OS/c1-12-8-17(28-27-12)24-19-16-6-7-31-20(16)26-21(25-19)23-13-9-14-4-3-5-15(10-13)29(14)18(30)11-22-2/h6-8,13-15,22H,3-5,9-11H2,1-2H3,(H3,23,24,25,26,27,28)/t13?,14-,15+
InChIKeyMSSUCNMQOZYEJA-GOOCMWNKSA-N
XLogP3.01
TPSA110.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
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-(methylamino)-1-[(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]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-1-[(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]ethanone?
The IUPAC name of 2-(methylamino)-1-[(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]ethanone (CID 146644996) is 2-(methylamino)-1-[(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]ethanone.
What is the SMILES notation for 2-(methylamino)-1-[(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]ethanone?
The canonical SMILES for 2-(methylamino)-1-[(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]ethanone is CNCC(=O)N1[C@@H]2CCC[C@H]1CC(Nc1nc(Nc3cc(C)[nH]n3)c3ccsc3n1)C2.
What is the InChIKey of 2-(methylamino)-1-[(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]ethanone?
The InChIKey is MSSUCNMQOZYEJA-GOOCMWNKSA-N. The full InChI is InChI=1S/C21H28N8OS/c1-12-8-17(28-27-12)24-19-16-6-7-31-20(16)26-21(25-19)23-13-9-14-4-3-5-15(10-13)29(14)18(30)11-22-2/h6-8,13-15,22H,3-5,9-11H2,1-2H3,(H3,23,24,25,26,27,28)/t13?,14-,15+.
What are the key properties of 2-(methylamino)-1-[(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]ethanone?
2-(methylamino)-1-[(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]ethanone has a molecular weight of 440.58 g/mol, XLogP of 3.01, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-1-[(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]ethanone is sourced from PubChem (CID 146644996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).