1-[1-butan-2-yl-6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]imidazo[4,5-c]pyridin-2-yl]ethanol

C22H26N8O3S — CID 123927459

About 1-[1-butan-2-yl-6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]imidazo[4,5-c]pyridin-2-yl]ethanol

1-[1-butan-2-yl-6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]imidazo[4,5-c]pyridin-2-yl]ethanol (PubChem CID 123927459) has the molecular formula C22H26N8O3S and a molecular weight of 482.57 g/mol. Its IUPAC name is 1-[1-butan-2-yl-6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]imidazo[4,5-c]pyridin-2-yl]ethanol.

Molecular Properties

• Compound Name: 1-[1-butan-2-yl-6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]imidazo[4,5-c]pyridin-2-yl]ethanol
• PubChem CID: 123927459
• Molecular Formula: C22H26N8O3S
• Molecular Weight: 482.57 g/mol
• Exact Mass: 482.18
• IUPAC Name: 1-[1-butan-2-yl-6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]imidazo[4,5-c]pyridin-2-yl]ethanol
• SMILES: CCC(C)n1c(C(C)O)nc2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc21
• InChI: InChI=1S/C22H26N8O3S/c1-4-13(2)30-18-9-20(24-11-17(18)26-22(30)14(3)31)27-19-7-8-23-21(28-19)15-10-25-29(12-15)34(32,33)16-5-6-16/h7-14,16,31H,4-6H2,1-3H3,(H,23,24,27,28)
• InChIKey: KUZDHRSTKJRMBS-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 140.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.57
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[1-butan-2-yl-6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]imidazo[4,5-c]pyridin-2-yl]ethanol?

The IUPAC name of 1-[1-butan-2-yl-6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]imidazo[4,5-c]pyridin-2-yl]ethanol (CID 123927459) is 1-[1-butan-2-yl-6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]imidazo[4,5-c]pyridin-2-yl]ethanol.

What is the SMILES notation for 1-[1-butan-2-yl-6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]imidazo[4,5-c]pyridin-2-yl]ethanol?

The canonical SMILES for 1-[1-butan-2-yl-6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]imidazo[4,5-c]pyridin-2-yl]ethanol is CCC(C)n1c(C(C)O)nc2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc21.

What is the InChIKey of 1-[1-butan-2-yl-6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]imidazo[4,5-c]pyridin-2-yl]ethanol?

The InChIKey is KUZDHRSTKJRMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8O3S/c1-4-13(2)30-18-9-20(24-11-17(18)26-22(30)14(3)31)27-19-7-8-23-21(28-19)15-10-25-29(12-15)34(32,33)16-5-6-16/h7-14,16,31H,4-6H2,1-3H3,(H,23,24,27,28).

What are the key properties of 1-[1-butan-2-yl-6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]imidazo[4,5-c]pyridin-2-yl]ethanol?

1-[1-butan-2-yl-6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]imidazo[4,5-c]pyridin-2-yl]ethanol has a molecular weight of 482.57 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-butan-2-yl-6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]imidazo[4,5-c]pyridin-2-yl]ethanol is sourced from PubChem (CID 123927459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).