2-[[3-[[5-(5-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile;bis(2-[[3-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile);sulfur dioxide

C66H58N20O9S4 — CID 167571473

About 2-[[3-[[5-(5-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile;bis(2-[[3-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile);sulfur dioxide

2-[[3-[[5-(5-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile;bis(2-[[3-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile);sulfur dioxide (PubChem CID 167571473) has the molecular formula C66H58N20O9S4 and a molecular weight of 1403.59 g/mol. Its IUPAC name is 2-[[3-[[5-(5-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile;bis(2-[[3-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile);sulfur dioxide.

Molecular Properties

• Compound Name: 2-[[3-[[5-(5-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile;bis(2-[[3-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile);sulfur dioxide
• PubChem CID: 167571473
• Molecular Formula: C66H58N20O9S4
• Molecular Weight: 1403.59 g/mol
• Exact Mass: 1402.36
• IUPAC Name: 2-[[3-[[5-(5-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile;bis(2-[[3-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile);sulfur dioxide
• SMILES: Cc1cnc(-c2cnc3[nH]ccc3c2NC2CC(CS(=O)(=O)c3cc(C#N)ccn3)C2)o1.N#Cc1ccnc(S(=O)(=O)CC2CC(Nc3c(-c4ccncn4)cnc4[nH]ccc34)C2)c1.N#Cc1ccnc(S(=O)(=O)CC2CC(Nc3c(-c4ccncn4)cnc4[nH]ccc34)C2)c1.O=S=O
• InChI: InChI=1S/2C22H19N7O2S.C22H20N6O3S.O2S/c2*23-10-14-1-5-25-20(9-14)32(30,31)12-15-7-16(8-15)29-21-17-2-6-26-22(17)27-11-18(21)19-3-4-24-13-28-19;1-13-10-27-22(31-13)18-11-26-21-17(3-5-25-21)20(18)28-16-6-15(7-16)12-32(29,30)19-8-14(9-23)2-4-24-19;1-3-2/h2*1-6,9,11,13,15-16H,7-8,12H2,(H2,26,27,29);2-5,8,10-11,15-16H,6-7,12H2,1H3,(H2,25,26,28)
• InChIKey: FYRMTAIYDVBGSP-UHFFFAOYSA-N
• XLogP: 8.69
• TPSA: 446.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 18
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1403.59
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[5-(5-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile;bis(2-[[3-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile);sulfur dioxide?

The IUPAC name of 2-[[3-[[5-(5-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile;bis(2-[[3-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile);sulfur dioxide (CID 167571473) is 2-[[3-[[5-(5-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile;bis(2-[[3-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile);sulfur dioxide.

What is the SMILES notation for 2-[[3-[[5-(5-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile;bis(2-[[3-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile);sulfur dioxide?

The canonical SMILES for 2-[[3-[[5-(5-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile;bis(2-[[3-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile);sulfur dioxide is Cc1cnc(-c2cnc3[nH]ccc3c2NC2CC(CS(=O)(=O)c3cc(C#N)ccn3)C2)o1.N#Cc1ccnc(S(=O)(=O)CC2CC(Nc3c(-c4ccncn4)cnc4[nH]ccc34)C2)c1.N#Cc1ccnc(S(=O)(=O)CC2CC(Nc3c(-c4ccncn4)cnc4[nH]ccc34)C2)c1.O=S=O.

What is the InChIKey of 2-[[3-[[5-(5-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile;bis(2-[[3-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile);sulfur dioxide?

The InChIKey is FYRMTAIYDVBGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H19N7O2S.C22H20N6O3S.O2S/c2*23-10-14-1-5-25-20(9-14)32(30,31)12-15-7-16(8-15)29-21-17-2-6-26-22(17)27-11-18(21)19-3-4-24-13-28-19;1-13-10-27-22(31-13)18-11-26-21-17(3-5-25-21)20(18)28-16-6-15(7-16)12-32(29,30)19-8-14(9-23)2-4-24-19;1-3-2/h2*1-6,9,11,13,15-16H,7-8,12H2,(H2,26,27,29);2-5,8,10-11,15-16H,6-7,12H2,1H3,(H2,25,26,28);.

What are the key properties of 2-[[3-[[5-(5-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile;bis(2-[[3-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile);sulfur dioxide?

2-[[3-[[5-(5-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile;bis(2-[[3-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile);sulfur dioxide has a molecular weight of 1403.59 g/mol, XLogP of 8.69, 18 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[[5-(5-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile;bis(2-[[3-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile);sulfur dioxide is sourced from PubChem (CID 167571473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).