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

C28H33N7O3 — CID 167599267

About 1-[4-[2-[[5-tert-butyl-1-[(7S)-5-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-[(7S)-5-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 167599267) has the molecular formula C28H33N7O3 and a molecular weight of 515.62 g/mol. Its IUPAC name is 1-[4-[2-[[5-tert-butyl-1-[(7S)-5-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-[(7S)-5-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: 167599267
• Molecular Formula: C28H33N7O3
• Molecular Weight: 515.62 g/mol
• Exact Mass: 515.26
• IUPAC Name: 1-[4-[2-[[5-tert-butyl-1-[(7S)-5-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([C@@H]5COCC56CC6)n4)n(C)c3c2)ccn1
• InChI: InChI=1S/C28H33N7O3/c1-17(36)10-18-11-19(6-9-29-18)38-20-12-21-25(30-14-20)32-26(34(21)5)31-24-13-22(27(2,3)4)35(33-24)23-15-37-16-28(23)7-8-28/h6,9,11-14,23H,7-8,10,15-16H2,1-5H3,(H,30,31,32,33)/t23-/m1/s1
• InChIKey: REUAQQTZRDUBGL-HSZRJFAPSA-N
• XLogP: 4.88
• TPSA: 108.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.62
LogP ≤ 5	4.88
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-[(7S)-5-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-[(7S)-5-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 167599267) is 1-[4-[2-[[5-tert-butyl-1-[(7S)-5-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-[(7S)-5-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-[(7S)-5-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([C@@H]5COCC56CC6)n4)n(C)c3c2)ccn1.

What is the InChIKey of 1-[4-[2-[[5-tert-butyl-1-[(7S)-5-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 REUAQQTZRDUBGL-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H33N7O3/c1-17(36)10-18-11-19(6-9-29-18)38-20-12-21-25(30-14-20)32-26(34(21)5)31-24-13-22(27(2,3)4)35(33-24)23-15-37-16-28(23)7-8-28/h6,9,11-14,23H,7-8,10,15-16H2,1-5H3,(H,30,31,32,33)/t23-/m1/s1.

What are the key properties of 1-[4-[2-[[5-tert-butyl-1-[(7S)-5-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-[(7S)-5-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 515.62 g/mol, XLogP of 4.88, 7 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-[(7S)-5-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 167599267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).