1-[4-[2-[[5-tert-butyl-1-[(3R)-oxolan-3-yl]pyrazol-3-yl]amino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one

C27H32N6O3 — CID 167577306

About 1-[4-[2-[[5-tert-butyl-1-[(3R)-oxolan-3-yl]pyrazol-3-yl]amino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one

1-[4-[2-[[5-tert-butyl-1-[(3R)-oxolan-3-yl]pyrazol-3-yl]amino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one (PubChem CID 167577306) has the molecular formula C27H32N6O3 and a molecular weight of 488.59 g/mol. Its IUPAC name is 1-[4-[2-[[5-tert-butyl-1-[(3R)-oxolan-3-yl]pyrazol-3-yl]amino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one.

Molecular Properties

• Compound Name: 1-[4-[2-[[5-tert-butyl-1-[(3R)-oxolan-3-yl]pyrazol-3-yl]amino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one
• PubChem CID: 167577306
• Molecular Formula: C27H32N6O3
• Molecular Weight: 488.59 g/mol
• Exact Mass: 488.25
• IUPAC Name: 1-[4-[2-[[5-tert-butyl-1-[(3R)-oxolan-3-yl]pyrazol-3-yl]amino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one
• SMILES: CC(=O)Cc1cc(Oc2ccc3nc(Nc4cc(C(C)(C)C)n([C@@H]5CCOC5)n4)n(C)c3c2)ccn1
• InChI: InChI=1S/C27H32N6O3/c1-17(34)12-18-13-21(8-10-28-18)36-20-6-7-22-23(14-20)32(5)26(29-22)30-25-15-24(27(2,3)4)33(31-25)19-9-11-35-16-19/h6-8,10,13-15,19H,9,11-12,16H2,1-5H3,(H,29,30,31)/t19-/m1/s1
• InChIKey: QJWRGDIYOQVKGZ-LJQANCHMSA-N
• XLogP: 5.09
• TPSA: 96.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.59
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[5-tert-butyl-1-[(3R)-oxolan-3-yl]pyrazol-3-yl]amino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one?

The IUPAC name of 1-[4-[2-[[5-tert-butyl-1-[(3R)-oxolan-3-yl]pyrazol-3-yl]amino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one (CID 167577306) is 1-[4-[2-[[5-tert-butyl-1-[(3R)-oxolan-3-yl]pyrazol-3-yl]amino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one.

What is the SMILES notation for 1-[4-[2-[[5-tert-butyl-1-[(3R)-oxolan-3-yl]pyrazol-3-yl]amino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one?

The canonical SMILES for 1-[4-[2-[[5-tert-butyl-1-[(3R)-oxolan-3-yl]pyrazol-3-yl]amino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one is CC(=O)Cc1cc(Oc2ccc3nc(Nc4cc(C(C)(C)C)n([C@@H]5CCOC5)n4)n(C)c3c2)ccn1.

What is the InChIKey of 1-[4-[2-[[5-tert-butyl-1-[(3R)-oxolan-3-yl]pyrazol-3-yl]amino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one?

The InChIKey is QJWRGDIYOQVKGZ-LJQANCHMSA-N. The full InChI is InChI=1S/C27H32N6O3/c1-17(34)12-18-13-21(8-10-28-18)36-20-6-7-22-23(14-20)32(5)26(29-22)30-25-15-24(27(2,3)4)33(31-25)19-9-11-35-16-19/h6-8,10,13-15,19H,9,11-12,16H2,1-5H3,(H,29,30,31)/t19-/m1/s1.

What are the key properties of 1-[4-[2-[[5-tert-butyl-1-[(3R)-oxolan-3-yl]pyrazol-3-yl]amino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one?

1-[4-[2-[[5-tert-butyl-1-[(3R)-oxolan-3-yl]pyrazol-3-yl]amino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one has a molecular weight of 488.59 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[[5-tert-butyl-1-[(3R)-oxolan-3-yl]pyrazol-3-yl]amino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one is sourced from PubChem (CID 167577306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).