[2-[4-[6-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluorophenyl]-[(3R,5R)-3,5-dimethylmorpholin-4-yl]methanone;hydrochloride

C30H34ClFN6O4 — CID 176925322

About [2-[4-[6-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluorophenyl]-[(3R,5R)-3,5-dimethylmorpholin-4-yl]methanone;hydrochloride

[2-[4-[6-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluorophenyl]-[(3R,5R)-3,5-dimethylmorpholin-4-yl]methanone;hydrochloride (PubChem CID 176925322) has the molecular formula C30H34ClFN6O4 and a molecular weight of 597.09 g/mol. Its IUPAC name is [2-[4-[6-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluorophenyl]-[(3R,5R)-3,5-dimethylmorpholin-4-yl]methanone;hydrochloride.

Molecular Properties

• Compound Name: [2-[4-[6-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluorophenyl]-[(3R,5R)-3,5-dimethylmorpholin-4-yl]methanone;hydrochloride
• PubChem CID: 176925322
• Molecular Formula: C30H34ClFN6O4
• Molecular Weight: 597.09 g/mol
• Exact Mass: 596.23
• IUPAC Name: [2-[4-[6-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluorophenyl]-[(3R,5R)-3,5-dimethylmorpholin-4-yl]methanone;hydrochloride
• SMILES: C[C@@H]1COC[C@@H](C)N1C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CC(Oc3ccnc4c3CNC4)C2)C1.Cl
• InChI: InChI=1S/C30H33FN6O4.ClH/c1-18-13-39-14-19(2)37(18)29(38)22-7-20(31)3-4-25(22)41-27-12-33-17-35-28(27)36-15-30(16-36)8-21(9-30)40-26-5-6-34-24-11-32-10-23(24)26;/h3-7,12,17-19,21,32H,8-11,13-16H2,1-2H3;1H/t18-,19-;/m1./s1
• InChIKey: KMTLARYLTMVBGD-STYNFMPRSA-N
• XLogP: 4.13
• TPSA: 101.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.09
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2-[4-[6-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluorophenyl]-[(3R,5R)-3,5-dimethylmorpholin-4-yl]methanone;hydrochloride?

The IUPAC name of [2-[4-[6-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluorophenyl]-[(3R,5R)-3,5-dimethylmorpholin-4-yl]methanone;hydrochloride (CID 176925322) is [2-[4-[6-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluorophenyl]-[(3R,5R)-3,5-dimethylmorpholin-4-yl]methanone;hydrochloride.

What is the SMILES notation for [2-[4-[6-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluorophenyl]-[(3R,5R)-3,5-dimethylmorpholin-4-yl]methanone;hydrochloride?

The canonical SMILES for [2-[4-[6-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluorophenyl]-[(3R,5R)-3,5-dimethylmorpholin-4-yl]methanone;hydrochloride is C[C@@H]1COC[C@@H](C)N1C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CC(Oc3ccnc4c3CNC4)C2)C1.Cl.

What is the InChIKey of [2-[4-[6-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluorophenyl]-[(3R,5R)-3,5-dimethylmorpholin-4-yl]methanone;hydrochloride?

The InChIKey is KMTLARYLTMVBGD-STYNFMPRSA-N. The full InChI is InChI=1S/C30H33FN6O4.ClH/c1-18-13-39-14-19(2)37(18)29(38)22-7-20(31)3-4-25(22)41-27-12-33-17-35-28(27)36-15-30(16-36)8-21(9-30)40-26-5-6-34-24-11-32-10-23(24)26;/h3-7,12,17-19,21,32H,8-11,13-16H2,1-2H3;1H/t18-,19-;/m1./s1.

What are the key properties of [2-[4-[6-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluorophenyl]-[(3R,5R)-3,5-dimethylmorpholin-4-yl]methanone;hydrochloride?

[2-[4-[6-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluorophenyl]-[(3R,5R)-3,5-dimethylmorpholin-4-yl]methanone;hydrochloride has a molecular weight of 597.09 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[6-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-4-yloxy)-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluorophenyl]-[(3R,5R)-3,5-dimethylmorpholin-4-yl]methanone;hydrochloride is sourced from PubChem (CID 176925322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).