1-[4-[2-[[5-tert-butyl-1-(4-oxaspiro[2.4]heptan-7-yl)pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]propan-2-one

C56H66N14O6 — CID 167650457

About 1-[4-[2-[[5-tert-butyl-1-(4-oxaspiro[2.4]heptan-7-yl)pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]propan-2-one

1-[4-[2-[[5-tert-butyl-1-(4-oxaspiro[2.4]heptan-7-yl)pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]propan-2-one (PubChem CID 167650457) has the molecular formula C56H66N14O6 and a molecular weight of 1031.24 g/mol. Its IUPAC name is 1-[4-[2-[[5-tert-butyl-1-(4-oxaspiro[2.4]heptan-7-yl)pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]propan-2-one.

Molecular Properties

• Compound Name: 1-[4-[2-[[5-tert-butyl-1-(4-oxaspiro[2.4]heptan-7-yl)pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]propan-2-one
• PubChem CID: 167650457
• Molecular Formula: C56H66N14O6
• Molecular Weight: 1031.24 g/mol
• Exact Mass: 1030.53
• IUPAC Name: 1-[4-[2-[[5-tert-butyl-1-(4-oxaspiro[2.4]heptan-7-yl)pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]propan-2-one
• SMILES: CC(=O)Cc1cc(Oc2cnc3nc(Nc4cc(C(C)(C)C)n(C5CCOC56CC6)n4)n(C)c3c2)ccn1.CC(=O)Cc1cc(Oc2cnc3nc(Nc4cc(C(C)(C)C)n(C5CCOC56CC6)n4)n(C)c3c2)ccn1
• InChI: InChI=1S/2C28H33N7O3/c2*1-17(36)12-18-13-19(6-10-29-18)38-20-14-21-25(30-16-20)32-26(34(21)5)31-24-15-23(27(2,3)4)35(33-24)22-7-11-37-28(22)8-9-28/h2*6,10,13-16,22H,7-9,11-12H2,1-5H3,(H,30,31,32,33)
• InChIKey: QMRCQFIYUSDLNM-UHFFFAOYSA-N
• XLogP: 10.04
• TPSA: 217.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1031.24
LogP ≤ 5	10.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[5-tert-butyl-1-(4-oxaspiro[2.4]heptan-7-yl)pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]propan-2-one?

The IUPAC name of 1-[4-[2-[[5-tert-butyl-1-(4-oxaspiro[2.4]heptan-7-yl)pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]propan-2-one (CID 167650457) is 1-[4-[2-[[5-tert-butyl-1-(4-oxaspiro[2.4]heptan-7-yl)pyrazol-3-yl]amino]-1-methylimidazo[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-(4-oxaspiro[2.4]heptan-7-yl)pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]propan-2-one?

The canonical SMILES for 1-[4-[2-[[5-tert-butyl-1-(4-oxaspiro[2.4]heptan-7-yl)pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]propan-2-one is CC(=O)Cc1cc(Oc2cnc3nc(Nc4cc(C(C)(C)C)n(C5CCOC56CC6)n4)n(C)c3c2)ccn1.CC(=O)Cc1cc(Oc2cnc3nc(Nc4cc(C(C)(C)C)n(C5CCOC56CC6)n4)n(C)c3c2)ccn1.

What is the InChIKey of 1-[4-[2-[[5-tert-butyl-1-(4-oxaspiro[2.4]heptan-7-yl)pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]propan-2-one?

The InChIKey is QMRCQFIYUSDLNM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H33N7O3/c2*1-17(36)12-18-13-19(6-10-29-18)38-20-14-21-25(30-16-20)32-26(34(21)5)31-24-15-23(27(2,3)4)35(33-24)22-7-11-37-28(22)8-9-28/h2*6,10,13-16,22H,7-9,11-12H2,1-5H3,(H,30,31,32,33).

What are the key properties of 1-[4-[2-[[5-tert-butyl-1-(4-oxaspiro[2.4]heptan-7-yl)pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]propan-2-one?

1-[4-[2-[[5-tert-butyl-1-(4-oxaspiro[2.4]heptan-7-yl)pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]propan-2-one has a molecular weight of 1031.24 g/mol, XLogP of 10.04, 14 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[[5-tert-butyl-1-(4-oxaspiro[2.4]heptan-7-yl)pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]propan-2-one is sourced from PubChem (CID 167650457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).