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

C22H27N9O3S2 — CID 146645022

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

1-[[(1S,5R)-3-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile (PubChem CID 146645022) has the molecular formula C22H27N9O3S2 and a molecular weight of 529.65 g/mol. Its IUPAC name is 1-[[(1S,5R)-3-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[[(1S,5R)-3-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile
• PubChem CID: 146645022
• Molecular Formula: C22H27N9O3S2
• Molecular Weight: 529.65 g/mol
• Exact Mass: 529.17
• IUPAC Name: 1-[[(1S,5R)-3-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile
• SMILES: N#CC1CN(S(=O)(=O)N2[C@@H]3CCC[C@H]2CC(Nc2nc(Nc4cc(CO)[nH]n4)c4ccsc4n2)C3)C1
• InChI: InChI=1S/C22H27N9O3S2/c23-9-13-10-30(11-13)36(33,34)31-16-2-1-3-17(31)7-14(6-16)24-22-26-20(18-4-5-35-21(18)27-22)25-19-8-15(12-32)28-29-19/h4-5,8,13-14,16-17,32H,1-3,6-7,10-12H2,(H3,24,25,26,27,28,29)/t14?,16-,17+
• InChIKey: SEAUMTLHPFNYPG-ZXFUBFMLSA-N
• XLogP: 2.15
• TPSA: 163.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.65
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 1-[[(1S,5R)-3-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile (CID 146645022) is 1-[[(1S,5R)-3-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile.

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

The canonical SMILES for 1-[[(1S,5R)-3-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile is N#CC1CN(S(=O)(=O)N2[C@@H]3CCC[C@H]2CC(Nc2nc(Nc4cc(CO)[nH]n4)c4ccsc4n2)C3)C1.

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

The InChIKey is SEAUMTLHPFNYPG-ZXFUBFMLSA-N. The full InChI is InChI=1S/C22H27N9O3S2/c23-9-13-10-30(11-13)36(33,34)31-16-2-1-3-17(31)7-14(6-16)24-22-26-20(18-4-5-35-21(18)27-22)25-19-8-15(12-32)28-29-19/h4-5,8,13-14,16-17,32H,1-3,6-7,10-12H2,(H3,24,25,26,27,28,29)/t14?,16-,17+.

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

1-[[(1S,5R)-3-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile has a molecular weight of 529.65 g/mol, XLogP of 2.15, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(1S,5R)-3-[[4-[[5-(hydroxymethyl)-1H-pyrazol-3-yl]amino]thieno[2,3-d]pyrimidin-2-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]sulfonyl]azetidine-3-carbonitrile is sourced from PubChem (CID 146645022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).