1-[[3-[[4-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]amino]thieno[2,3-d]pyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile

C23H28N8O3S3 — CID 166770148

About 1-[[3-[[4-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]amino]thieno[2,3-d]pyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile

1-[[3-[[4-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]amino]thieno[2,3-d]pyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile (PubChem CID 166770148) has the molecular formula C23H28N8O3S3 and a molecular weight of 560.73 g/mol. Its IUPAC name is 1-[[3-[[4-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]amino]thieno[2,3-d]pyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[[3-[[4-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]amino]thieno[2,3-d]pyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile
• PubChem CID: 166770148
• Molecular Formula: C23H28N8O3S3
• Molecular Weight: 560.73 g/mol
• Exact Mass: 560.14
• IUPAC Name: 1-[[3-[[4-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]amino]thieno[2,3-d]pyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile
• SMILES: CN(c1nc(Nc2ncc(CO)s2)c2ccsc2n1)C1CC2CCCC(C1)N2S(=O)(=O)N1CC(C#N)C1
• InChI: InChI=1S/C23H28N8O3S3/c1-29(22-26-20(19-5-6-35-21(19)28-22)27-23-25-10-18(13-32)36-23)17-7-15-3-2-4-16(8-17)31(15)37(33,34)30-11-14(9-24)12-30/h5-6,10,14-17,32H,2-4,7-8,11-13H2,1H3,(H,25,26,27,28)
• InChIKey: RTLXWSAEZUJXNW-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 138.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.73
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[[4-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]amino]thieno[2,3-d]pyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile?

The IUPAC name of 1-[[3-[[4-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]amino]thieno[2,3-d]pyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile (CID 166770148) is 1-[[3-[[4-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]amino]thieno[2,3-d]pyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile.

What is the SMILES notation for 1-[[3-[[4-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]amino]thieno[2,3-d]pyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile?

The canonical SMILES for 1-[[3-[[4-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]amino]thieno[2,3-d]pyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile is CN(c1nc(Nc2ncc(CO)s2)c2ccsc2n1)C1CC2CCCC(C1)N2S(=O)(=O)N1CC(C#N)C1.

What is the InChIKey of 1-[[3-[[4-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]amino]thieno[2,3-d]pyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile?

The InChIKey is RTLXWSAEZUJXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N8O3S3/c1-29(22-26-20(19-5-6-35-21(19)28-22)27-23-25-10-18(13-32)36-23)17-7-15-3-2-4-16(8-17)31(15)37(33,34)30-11-14(9-24)12-30/h5-6,10,14-17,32H,2-4,7-8,11-13H2,1H3,(H,25,26,27,28).

What are the key properties of 1-[[3-[[4-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]amino]thieno[2,3-d]pyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile?

1-[[3-[[4-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]amino]thieno[2,3-d]pyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile has a molecular weight of 560.73 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-[[4-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]amino]thieno[2,3-d]pyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile is sourced from PubChem (CID 166770148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).