1-[4-[2-[[5-tert-butyl-1-(oxolan-3-ylmethyl)pyrazol-3-yl]amino]-1,7-dimethylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]propan-2-one

C28H35N7O3 — CID 167687396

About 1-[4-[2-[[5-tert-butyl-1-(oxolan-3-ylmethyl)pyrazol-3-yl]amino]-1,7-dimethylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]propan-2-one

1-[4-[2-[[5-tert-butyl-1-(oxolan-3-ylmethyl)pyrazol-3-yl]amino]-1,7-dimethylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]propan-2-one (PubChem CID 167687396) has the molecular formula C28H35N7O3 and a molecular weight of 517.63 g/mol. Its IUPAC name is 1-[4-[2-[[5-tert-butyl-1-(oxolan-3-ylmethyl)pyrazol-3-yl]amino]-1,7-dimethylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]propan-2-one.

Molecular Properties

• Compound Name: 1-[4-[2-[[5-tert-butyl-1-(oxolan-3-ylmethyl)pyrazol-3-yl]amino]-1,7-dimethylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]propan-2-one
• PubChem CID: 167687396
• Molecular Formula: C28H35N7O3
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.28
• IUPAC Name: 1-[4-[2-[[5-tert-butyl-1-(oxolan-3-ylmethyl)pyrazol-3-yl]amino]-1,7-dimethylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]propan-2-one
• SMILES: CC(=O)Cc1cc(Oc2cnc3nc(Nc4cc(C(C)(C)C)n(CC5CCOC5)n4)n(C)c3c2C)ccn1
• InChI: InChI=1S/C28H35N7O3/c1-17(36)11-20-12-21(7-9-29-20)38-22-14-30-26-25(18(22)2)34(6)27(32-26)31-24-13-23(28(3,4)5)35(33-24)15-19-8-10-37-16-19/h7,9,12-14,19H,8,10-11,15-16H2,1-6H3,(H,30,31,32,33)
• InChIKey: TUGUMRWBKIUPBK-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 108.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[5-tert-butyl-1-(oxolan-3-ylmethyl)pyrazol-3-yl]amino]-1,7-dimethylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]propan-2-one?

The IUPAC name of 1-[4-[2-[[5-tert-butyl-1-(oxolan-3-ylmethyl)pyrazol-3-yl]amino]-1,7-dimethylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]propan-2-one (CID 167687396) is 1-[4-[2-[[5-tert-butyl-1-(oxolan-3-ylmethyl)pyrazol-3-yl]amino]-1,7-dimethylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]propan-2-one.

What is the SMILES notation for 1-[4-[2-[[5-tert-butyl-1-(oxolan-3-ylmethyl)pyrazol-3-yl]amino]-1,7-dimethylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]propan-2-one?

The canonical SMILES for 1-[4-[2-[[5-tert-butyl-1-(oxolan-3-ylmethyl)pyrazol-3-yl]amino]-1,7-dimethylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]propan-2-one is CC(=O)Cc1cc(Oc2cnc3nc(Nc4cc(C(C)(C)C)n(CC5CCOC5)n4)n(C)c3c2C)ccn1.

What is the InChIKey of 1-[4-[2-[[5-tert-butyl-1-(oxolan-3-ylmethyl)pyrazol-3-yl]amino]-1,7-dimethylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]propan-2-one?

The InChIKey is TUGUMRWBKIUPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O3/c1-17(36)11-20-12-21(7-9-29-20)38-22-14-30-26-25(18(22)2)34(6)27(32-26)31-24-13-23(28(3,4)5)35(33-24)15-19-8-10-37-16-19/h7,9,12-14,19H,8,10-11,15-16H2,1-6H3,(H,30,31,32,33).

What are the key properties of 1-[4-[2-[[5-tert-butyl-1-(oxolan-3-ylmethyl)pyrazol-3-yl]amino]-1,7-dimethylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]propan-2-one?

1-[4-[2-[[5-tert-butyl-1-(oxolan-3-ylmethyl)pyrazol-3-yl]amino]-1,7-dimethylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]propan-2-one has a molecular weight of 517.63 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[[5-tert-butyl-1-(oxolan-3-ylmethyl)pyrazol-3-yl]amino]-1,7-dimethylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]propan-2-one is sourced from PubChem (CID 167687396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).